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PUBCHEM-ZINC00634741

 MMsINC code: MMs02717061
Type: Neutral
Formula: C21H29N5O6
SMILES:   O(CC(O)Cn1c2c(nc1N(CCO)CCO)N(C)C(=O)NC2=O)c1ccc(cc1)CC
InChI:   InChI=1/C21H29N5O6/c1-3-14-4-6-16(7-5-14)32-13-15(29)12-26-17-18(24(2)21(31)23-19(17)30)22-20(26)25(8-10-27)9-11-28/h4-7,15,27-29H,3,8-13H2,1-2H3,(H,23,30,31)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.492 g/mol  logS: -3.54971  SlogP: 0.24237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712516  Sterimol/B1: 4.05645  Sterimol/B2: 4.4779  Sterimol/B3: 5.23622
  Sterimol/B4: 6.97559  Sterimol/L: 19.7858 
 
 Surface and Volume Properties
  Accessible surface: 725.162  Positive charged surface: 539.643  Negative charged surface: 185.518  Volume: 413.375
  Hydrophobic surface: 464.71  Hydrophilic surface: 260.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.