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CHEMDIV-ZINC04660116

 MMsINC code: MMs00940139
Type: Neutral
Formula: C24H25N5O2
SMILES:   O=C1N2C(C3CC(CN(C3)c3ccc(cc3N)C(=O)Nc3nc(ccc3)C)C2)=CC=C1
InChI:   InChI=1/C24H25N5O2/c1-15-4-2-6-22(26-15)27-24(31)17-8-9-21(19(25)11-17)28-12-16-10-18(14-28)20-5-3-7-23(30)29(20)13-16/h2-9,11,16,18H,10,12-14,25H2,1H3,(H,26,27,31)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -3.99454  SlogP: 2.96292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489035  Sterimol/B1: 3.07463  Sterimol/B2: 3.65837  Sterimol/B3: 4.56308
  Sterimol/B4: 6.84012  Sterimol/L: 18.3494 
 
 Surface and Volume Properties
  Accessible surface: 667.792  Positive charged surface: 437.613  Negative charged surface: 230.179  Volume: 396.25
  Hydrophobic surface: 540.227  Hydrophilic surface: 127.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.