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ENAMINE-ZINC06787996

 MMsINC code: MMs01697883
Type: Neutral
Formula: C21H19N5O3
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(=O)Nc1cc3NC(=O)Nc3cc1)CCCCC2
InChI:   InChI=1/C21H19N5O3/c27-19(22-13-6-8-15-17(11-13)25-21(29)24-15)12-5-7-14-16(10-12)23-18-4-2-1-3-9-26(18)20(14)28/h5-8,10-11H,1-4,9H2,(H,22,27)(H2,24,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.415 g/mol  logS: -4.91319  SlogP: 3.9561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218559  Sterimol/B1: 2.66464  Sterimol/B2: 2.86263  Sterimol/B3: 3.58507
  Sterimol/B4: 6.14029  Sterimol/L: 19.8362 
 
 Surface and Volume Properties
  Accessible surface: 619.291  Positive charged surface: 398.544  Negative charged surface: 220.746  Volume: 348.5
  Hydrophobic surface: 419.006  Hydrophilic surface: 200.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.