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CHEMDIV-ZINC06912113

 MMsINC code: MMs01059874
Type: Neutral
Formula: C26H33N3O
SMILES:   O=C(NCCN1CCC(CC1)Cc1ccccc1)c1cc2c(n(C)c(C)c2C)cc1
InChI:   InChI=1/C26H33N3O/c1-19-20(2)28(3)25-10-9-23(18-24(19)25)26(30)27-13-16-29-14-11-22(12-15-29)17-21-7-5-4-6-8-21/h4-10,18,22H,11-17H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.57 g/mol  logS: -4.8582  SlogP: 4.83881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288538  Sterimol/B1: 2.56664  Sterimol/B2: 2.80444  Sterimol/B3: 5.05588
  Sterimol/B4: 7.43726  Sterimol/L: 22.3531 
 
 Surface and Volume Properties
  Accessible surface: 747.023  Positive charged surface: 516.749  Negative charged surface: 224.468  Volume: 427.875
  Hydrophobic surface: 695.491  Hydrophilic surface: 51.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01059875
CHEMDIV-ZINC06912113