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IFLAB-ZINC02582302

 MMsINC code: MMs01992577
Type: Neutral
Formula: C27H25N3O2
SMILES:   O=C(C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C27H25N3O2/c31-26(23-19-28-24-14-8-7-13-22(23)24)27(32)30-17-15-29(16-18-30)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,19,25,28H,15-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -5.6288  SlogP: 4.3799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533656  Sterimol/B1: 2.18368  Sterimol/B2: 3.50365  Sterimol/B3: 4.1815
  Sterimol/B4: 9.21643  Sterimol/L: 19.1371 
 
 Surface and Volume Properties
  Accessible surface: 696.084  Positive charged surface: 424.113  Negative charged surface: 266.199  Volume: 414.875
  Hydrophobic surface: 604.422  Hydrophilic surface: 91.662
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01992578
IFLAB-ZINC02582302