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CHEMDIV-ZINC05143268

 MMsINC code: MMs00991701
Type: Neutral
Formula: C27H33N3O2
SMILES:   O=C(c1ccccc1C)c1n(ccc1)CC(=O)NCCCN(Cc1ccccc1)C(C)C
InChI:   InChI=1/C27H33N3O2/c1-21(2)29(19-23-12-5-4-6-13-23)18-10-16-28-26(31)20-30-17-9-15-25(30)27(32)24-14-8-7-11-22(24)3/h4-9,11-15,17,21H,10,16,18-20H2,1-3H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.58 g/mol  logS: -5.11631  SlogP: 4.97722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080926  Sterimol/B1: 2.46631  Sterimol/B2: 5.58719  Sterimol/B3: 5.96857
  Sterimol/B4: 6.36816  Sterimol/L: 19.8876 
 
 Surface and Volume Properties
  Accessible surface: 775.904  Positive charged surface: 485.995  Negative charged surface: 289.908  Volume: 449
  Hydrophobic surface: 662.114  Hydrophilic surface: 113.79
 
 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: 0
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Ions/Tautomers related molecules


MMs00991702
CHEMDIV-ZINC05143268