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COMGENEX-ZINC06771551

 MMsINC code: MMs01204500
Type: Ionized
Formula: C24H30N3O2+
SMILES:   o1c(ccc1C[NH+]1CCn2c(ccc2)C1c1cc(ccc1)C)C(=O)NCC(C)C
InChI:   InChI=1/C24H29N3O2/c1-17(2)15-25-24(28)22-10-9-20(29-22)16-27-13-12-26-11-5-8-21(26)23(27)19-7-4-6-18(3)14-19/h4-11,14,17,23H,12-13,15-16H2,1-3H3,(H,25,28)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.523 g/mol  logS: -4.66202  SlogP: 3.59172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815546  Sterimol/B1: 2.30756  Sterimol/B2: 2.42878  Sterimol/B3: 5.9238
  Sterimol/B4: 9.47932  Sterimol/L: 18.1434 
 
 Surface and Volume Properties
  Accessible surface: 717.24  Positive charged surface: 485.367  Negative charged surface: 231.873  Volume: 411.125
  Hydrophobic surface: 601.412  Hydrophilic surface: 115.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01204499
COMGENEX-ZINC06771551