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ENAMINE-ZINC02633127

 MMsINC code: MMs01263679
Type: Neutral
Formula: C18H27N3O
SMILES:   O=C(N1CCc2c(C1)cccc2)CN(C)C1CCN(CC1)C
InChI:   InChI=1/C18H27N3O/c1-19-10-8-17(9-11-19)20(2)14-18(22)21-12-7-15-5-3-4-6-16(15)13-21/h3-6,17H,7-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.434 g/mol  logS: -1.95705  SlogP: 1.86367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577702  Sterimol/B1: 3.51824  Sterimol/B2: 3.54409  Sterimol/B3: 3.79243
  Sterimol/B4: 5.93836  Sterimol/L: 17.1344 
 
 Surface and Volume Properties
  Accessible surface: 568.51  Positive charged surface: 453.99  Negative charged surface: 114.519  Volume: 317.625
  Hydrophobic surface: 537.182  Hydrophilic surface: 31.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules


MMs01263680
ENAMINE-ZINC02633127