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COMGENEX-ZINC04490173

 MMsINC code: MMs01141573
Type: Neutral
Formula: C19H29N3O
SMILES:   O=C(N1CCN(CC1)C\C=C\c1ccccc1)C(N)C(CC)C
InChI:   InChI=1/C19H29N3O/c1-3-16(2)18(20)19(23)22-14-12-21(13-15-22)11-7-10-17-8-5-4-6-9-17/h4-10,16,18H,3,11-15,20H2,1-2H3/b10-7+/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.461 g/mol  logS: -2.9149  SlogP: 2.2174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972956  Sterimol/B1: 2.45643  Sterimol/B2: 2.83233  Sterimol/B3: 4.78947
  Sterimol/B4: 8.30566  Sterimol/L: 16.0861 
 
 Surface and Volume Properties
  Accessible surface: 602.997  Positive charged surface: 428.967  Negative charged surface: 174.03  Volume: 338.125
  Hydrophobic surface: 477.087  Hydrophilic surface: 125.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01141574
COMGENEX-ZINC04490173