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COMGENEX-ZINC06774718

 MMsINC code: MMs01206806
Type: Neutral
Formula: C21H26N3O3+
SMILES:   O1CCOc2c1cc(cc2)C1[NH+](CCn2c1ccc2)CC(=O)N1CCCC1
InChI:   InChI=1/C21H25N3O3/c25-20(23-7-1-2-8-23)15-24-11-10-22-9-3-4-17(22)21(24)16-5-6-18-19(14-16)27-13-12-26-18/h3-6,9,14,21H,1-2,7-8,10-13,15H2/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -2.50739  SlogP: 1.2315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131812  Sterimol/B1: 2.14287  Sterimol/B2: 4.19413  Sterimol/B3: 5.18618
  Sterimol/B4: 7.44527  Sterimol/L: 13.8449 
 
 Surface and Volume Properties
  Accessible surface: 587.745  Positive charged surface: 446.437  Negative charged surface: 141.307  Volume: 359.125
  Hydrophobic surface: 507.192  Hydrophilic surface: 80.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01206807
COMGENEX-ZINC06774718