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COMGENEX-ZINC04346373

 MMsINC code: MMs01131645
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3976 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: 0.0536221  Sterimol/B1: 3.07338  Sterimol/B2: 4.55385  Sterimol/B3: 6.97055
  Sterimol/B4: 9.13  Sterimol/L: 18.8006 
 
 Surface and Volume Properties
  Accessible surface: 728.028  Positive charged surface: 542.167  Negative charged surface: 185.861  Volume: 392
  Hydrophobic surface: 591.35  Hydrophilic surface: 136.678
 
 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:


MMs01131644
COMGENEX-ZINC04346373