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IBS-ZINC06659015

 MMsINC code: MMs01959816
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(NC(CC(C)C)C(=O)Nc1ccc(cc1C)C)C1NCc2c(C1)cccc2
InChI:   InChI=1/C24H31N3O2/c1-15(2)11-22(24(29)26-20-10-9-16(3)12-17(20)4)27-23(28)21-13-18-7-5-6-8-19(18)14-25-21/h5-10,12,15,21-22,25H,11,13-14H2,1-4H3,(H,26,29)(H,27,28)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -5.67206  SlogP: 3.75371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866355  Sterimol/B1: 2.55243  Sterimol/B2: 3.3722  Sterimol/B3: 5.45385
  Sterimol/B4: 8.109  Sterimol/L: 19.8805 
 
 Surface and Volume Properties
  Accessible surface: 688.612  Positive charged surface: 442.88  Negative charged surface: 245.732  Volume: 402.625
  Hydrophobic surface: 568.122  Hydrophilic surface: 120.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.