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ENAMINE-ZINC06587771

 MMsINC code: MMs01679220
Type: Neutral
Formula: C21H26N4O3
SMILES:   O=C1N(CC(=O)N2C(CCCC2C)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H26N4O3/c1-13-6-5-7-14(2)25(13)19(26)12-24-20(27)18(23-21(24)28)10-15-11-22-17-9-4-3-8-16(15)17/h3-4,8-9,11,13-14,18,22H,5-7,10,12H2,1-2H3,(H,23,28)/t13-,14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -3.62891  SlogP: 2.42027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621025  Sterimol/B1: 2.74252  Sterimol/B2: 3.40265  Sterimol/B3: 4.44918
  Sterimol/B4: 6.74788  Sterimol/L: 17.9391 
 
 Surface and Volume Properties
  Accessible surface: 636.333  Positive charged surface: 411.044  Negative charged surface: 221.57  Volume: 366.75
  Hydrophobic surface: 449.911  Hydrophilic surface: 186.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.