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COMGENEX-ZINC06682679

 MMsINC code: MMs01180810
Type: Neutral
Formula: C23H31N2O3+
SMILES:   O1CC[NH+](CC1)CCN(C(=O)c1cc2CCOc2cc1)CC1C2CC(C1)C=C2
InChI:   InChI=1/C23H30N2O3/c26-23(20-3-4-22-19(15-20)5-10-28-22)25(7-6-24-8-11-27-12-9-24)16-21-14-17-1-2-18(21)13-17/h1-4,15,17-18,21H,5-14,16H2/p+1/t17-,18+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.512 g/mol  logS: -3.24748  SlogP: 1.19097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116743  Sterimol/B1: 2.25678  Sterimol/B2: 5.15728  Sterimol/B3: 5.78965
  Sterimol/B4: 7.7981  Sterimol/L: 16.4305 
 
 Surface and Volume Properties
  Accessible surface: 667.666  Positive charged surface: 525.669  Negative charged surface: 141.997  Volume: 390.5
  Hydrophobic surface: 560.301  Hydrophilic surface: 107.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01180811
COMGENEX-ZINC06682679