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NCID-ZINC05385587

MMsINC code: MMs02457407

Type: Neutral
Formula: C21H25N7O6
SMILES:   O=C1NC(=NC=2NCC3N(C1=2)CCN(C3)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O
)=O)N
InChI:   InChI=1/C21H25N7O6/c22-21-25-17-16(19(32)26-21)28-8-7-27(10-13(28)9-23-17)12-3-1-11(2-4-12)18(31)24-14(20(33)34)5-6-15(29)30/h1-4,13-14H,5-10H2,(H,24,31)(H,29,30)(H,33,34)(H4,22,23,25,26,32)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=190.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.474 g/mol  logS: -2.93988  SlogP: -1.5582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131302  Sterimol/B1: 2.53524  Sterimol/B2: 3.7068  Sterimol/B3: 6.52397
  Sterimol/B4: 7.49439  Sterimol/L: 17.7052 
 
 Surface and Volume Properties
  Accessible surface: 709.631  Positive charged surface: 492.989  Negative charged surface: 216.642  Volume: 401.125
  Hydrophobic surface: 262.216  Hydrophilic surface: 447.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs02457408
NCID-ZINC05385587