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COMGENEX-ZINC04346374

 MMsINC code: MMs01131647
Type: Ionized
Formula: C21H32N3O3+
SMILES:   O=C1N(CCCC(OC)=O)C(=Nc2c1cccc2)C([NH2+]CCCCCC)C
InChI:   InChI=1/C21H31N3O3/c1-4-5-6-9-14-22-16(2)20-23-18-12-8-7-11-17(18)21(26)24(20)15-10-13-19(25)27-3/h7-8,11-12,16,22H,4-6,9-10,13-15H2,1-3H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.505 g/mol  logS: -4.72172  SlogP: 2.6578  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0973589  Sterimol/B1: 2.66086  Sterimol/B2: 5.89288  Sterimol/B3: 7.74201
  Sterimol/B4: 8.5004  Sterimol/L: 17.3372 
 
 Surface and Volume Properties
  Accessible surface: 733.612  Positive charged surface: 545.737  Negative charged surface: 187.875  Volume: 392
  Hydrophobic surface: 599.448  Hydrophilic surface: 134.164
 
 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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Parent related molecule:


MMs01131646
COMGENEX-ZINC04346374