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IBS-ZINC02109660

 MMsINC code: MMs01787228
Type: Neutral
Formula: C25H25N3O3
SMILES:   O=C1Nc2c(cc(cc2)C)C12N1C(C3C2C(=O)N(c2ccc(cc2C)C)C3=O)CCC1
InChI:   InChI=1/C25H25N3O3/c1-13-7-9-18(15(3)11-13)28-22(29)20-19-5-4-10-27(19)25(21(20)23(28)30)16-12-14(2)6-8-17(16)26-24(25)31/h6-9,11-12,19-21H,4-5,10H2,1-3H3,(H,26,31)/t19-,20+,21-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -5.35634  SlogP: 3.35456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145845  Sterimol/B1: 3.50703  Sterimol/B2: 3.69015  Sterimol/B3: 5.26555
  Sterimol/B4: 6.10698  Sterimol/L: 17.6098 
 
 Surface and Volume Properties
  Accessible surface: 621.473  Positive charged surface: 383.663  Negative charged surface: 237.81  Volume: 387.125
  Hydrophobic surface: 529.736  Hydrophilic surface: 91.737
 
 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.