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COMGENEX-ZINC06775029

 MMsINC code: MMs01207148
Type: Neutral
Formula: C20H26N3O3+
SMILES:   O1CCOc2c1cc(cc2)C1[NH+](CCn2c1ccc2)CC(=O)NC(C)C
InChI:   InChI=1/C20H25N3O3/c1-14(2)21-19(24)13-23-9-8-22-7-3-4-16(22)20(23)15-5-6-17-18(12-15)26-11-10-25-17/h3-7,12,14,20H,8-11,13H2,1-2H3,(H,21,24)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -2.71542  SlogP: 1.1337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112078  Sterimol/B1: 3.0028  Sterimol/B2: 4.86343  Sterimol/B3: 5.77979
  Sterimol/B4: 8.06038  Sterimol/L: 14.8383 
 
 Surface and Volume Properties
  Accessible surface: 637.309  Positive charged surface: 471.615  Negative charged surface: 165.694  Volume: 355.25
  Hydrophobic surface: 512.802  Hydrophilic surface: 124.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01207149
COMGENEX-ZINC06775029