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PUBCHEM-ZINC05023241

 MMsINC code: MMs03190347
Type: Neutral
Formula: C23H33N3O
SMILES:   OC1C(C)C(NC(C1C)c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H33N3O/c1-15-21(17-7-11-19(12-8-17)25(3)4)24-22(16(2)23(15)27)18-9-13-20(14-10-18)26(5)6/h7-16,21-24,27H,1-6H3/t15-,16-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.537 g/mol  logS: -3.50148  SlogP: 4.0283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061002  Sterimol/B1: 2.72669  Sterimol/B2: 2.95702  Sterimol/B3: 4.57917
  Sterimol/B4: 8.82094  Sterimol/L: 17.3277 
 
 Surface and Volume Properties
  Accessible surface: 631.641  Positive charged surface: 503.972  Negative charged surface: 127.669  Volume: 385.625
  Hydrophobic surface: 561.929  Hydrophilic surface: 69.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03190348
PUBCHEM-ZINC05023241