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PUBCHEM-ZINC03697657

 MMsINC code: MMs03047212
Type: Neutral
Formula: C25H24N4O
SMILES:   O(Cc1ccccc1)c1ccc(-n2nc(c3CCCCNc23)-c2cccnc2)cc1
InChI:   InChI=1/C25H24N4O/c1-2-7-19(8-3-1)18-30-22-13-11-21(12-14-22)29-25-23(10-4-5-16-27-25)24(28-29)20-9-6-15-26-17-20/h1-3,6-9,11-15,17,27H,4-5,10,16,18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -5.18924  SlogP: 5.52787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321257  Sterimol/B1: 3.07751  Sterimol/B2: 3.44697  Sterimol/B3: 5.5833
  Sterimol/B4: 6.60483  Sterimol/L: 21.1267 
 
 Surface and Volume Properties
  Accessible surface: 699.242  Positive charged surface: 452.026  Negative charged surface: 247.217  Volume: 395.125
  Hydrophobic surface: 639.796  Hydrophilic surface: 59.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.