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COMGENEX-ZINC04374975

 MMsINC code: MMs01133759
Type: Ionized
Formula: C21H32N3O2+
SMILES:   O=C(N1CCN(CC1C)C(=O)C([NH3+])Cc1ccccc1)C1CCCCC1
InChI:   InChI=1/C21H31N3O2/c1-16-15-23(21(26)19(22)14-17-8-4-2-5-9-17)12-13-24(16)20(25)18-10-6-3-7-11-18/h2,4-5,8-9,16,18-19H,3,6-7,10-15,22H2,1H3/p+1/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.506 g/mol  logS: -3.55061  SlogP: 1.47917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612342  Sterimol/B1: 2.41749  Sterimol/B2: 3.672  Sterimol/B3: 3.83005
  Sterimol/B4: 9.25517  Sterimol/L: 17.7685 
 
 Surface and Volume Properties
  Accessible surface: 656.733  Positive charged surface: 484.578  Negative charged surface: 172.155  Volume: 376
  Hydrophobic surface: 543.06  Hydrophilic surface: 113.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01133758
COMGENEX-ZINC04374975