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ENAMINE-ZINC06946570

 MMsINC code: MMs01716140
Type: Neutral
Formula: C24H21N5O2
SMILES:   o1cccc1\C=C(\n1nnnc1-c1ccccc1)/C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C24H21N5O2/c30-24(25-21-14-6-11-17-8-4-5-13-20(17)21)22(16-19-12-7-15-31-19)29-23(26-27-28-29)18-9-2-1-3-10-18/h1-5,7-10,12-13,15-16,21H,6,11,14H2,(H,25,30)/b22-16-/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=108.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.465 g/mol  logS: -6.8473  SlogP: 4.22047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116315  Sterimol/B1: 2.27985  Sterimol/B2: 2.93531  Sterimol/B3: 6.10438
  Sterimol/B4: 9.12705  Sterimol/L: 15.3062 
 
 Surface and Volume Properties
  Accessible surface: 660.744  Positive charged surface: 343.519  Negative charged surface: 287.838  Volume: 390.75
  Hydrophobic surface: 608.98  Hydrophilic surface: 51.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.