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PUBCHEM-ZINC04295385

 MMsINC code: MMs03112125
Type: Neutral
Formula: C25H23N5O2
SMILES:   O=C1N(C(=O)C2C1CC=CC2)c1nc2n(n1)C(CC(N2)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H23N5O2/c31-22-18-13-7-8-14-19(18)23(32)29(22)25-27-24-26-20(16-9-3-1-4-10-16)15-21(30(24)28-25)17-11-5-2-6-12-17/h1-12,18-21H,13-15H2,(H,26,27,28)/t18-,19+,20-,21-/m1/s1

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Potential Energy
Epot(MMFF94)=92.2714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.492 g/mol  logS: -5.32745  SlogP: 4.071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149739  Sterimol/B1: 2.14318  Sterimol/B2: 2.40505  Sterimol/B3: 6.24662
  Sterimol/B4: 11.0971  Sterimol/L: 15.2506 
 
 Surface and Volume Properties
  Accessible surface: 687.783  Positive charged surface: 414.5  Negative charged surface: 273.283  Volume: 398.375
  Hydrophobic surface: 536.825  Hydrophilic surface: 150.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.