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PUBCHEM-ZINC06398276

 MMsINC code: MMs03707053
Type: Neutral
Formula: C21H26N4O4
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)N(C(C(=O)NCCC)C)C1=O)C
InChI:   InChI=1/C21H26N4O4/c1-5-9-22-18(26)12(2)25-19(27)21(3)17-14(8-10-24(21)20(25)28)15-11-13(29-4)6-7-16(15)23-17/h6-7,11-12,23H,5,8-10H2,1-4H3,(H,22,26)/t12-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -3.72944  SlogP: 2.43817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098048  Sterimol/B1: 2.28527  Sterimol/B2: 4.32111  Sterimol/B3: 4.7056
  Sterimol/B4: 9.23691  Sterimol/L: 18.6512 
 
 Surface and Volume Properties
  Accessible surface: 668.291  Positive charged surface: 468.214  Negative charged surface: 194.779  Volume: 374.375
  Hydrophobic surface: 500.674  Hydrophilic surface: 167.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.