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CHEMDIV-ZINC06912793

 MMsINC code: MMs01059976
Type: Neutral
Formula: C25H31N3O
SMILES:   O=C(NCCCN1CCc2c(C1)cccc2)c1cc2c(n(CC)c(C)c2C)cc1
InChI:   InChI=1/C25H31N3O/c1-4-28-19(3)18(2)23-16-21(10-11-24(23)28)25(29)26-13-7-14-27-15-12-20-8-5-6-9-22(20)17-27/h5-6,8-11,16H,4,7,12-15,17H2,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.543 g/mol  logS: -4.56742  SlogP: 4.98901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189355  Sterimol/B1: 2.49572  Sterimol/B2: 2.81886  Sterimol/B3: 3.91721
  Sterimol/B4: 7.86783  Sterimol/L: 21.2821 
 
 Surface and Volume Properties
  Accessible surface: 731.545  Positive charged surface: 488.901  Negative charged surface: 236.675  Volume: 410.75
  Hydrophobic surface: 654.992  Hydrophilic surface: 76.553
 
 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


MMs01059977
CHEMDIV-ZINC06912793