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IBS-ZINC02339993

 MMsINC code: MMs01837003
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1N2C(=Nc3n(Cc4ccccc4)c(cc13)C(=O)N(CC)CC)C(=CC=C2)C
InChI:   InChI=1/C23H24N4O2/c1-4-25(5-2)23(29)19-14-18-21(27(19)15-17-11-7-6-8-12-17)24-20-16(3)10-9-13-26(20)22(18)28/h6-14H,4-5,15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -4.29351  SlogP: 4.2442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783454  Sterimol/B1: 3.40047  Sterimol/B2: 4.01227  Sterimol/B3: 5.87408
  Sterimol/B4: 6.59424  Sterimol/L: 16.2351 
 
 Surface and Volume Properties
  Accessible surface: 630.76  Positive charged surface: 374.516  Negative charged surface: 256.244  Volume: 380.5
  Hydrophobic surface: 509.935  Hydrophilic surface: 120.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.