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COMGENEX-ZINC06669126

 MMsINC code: MMs01177322
Type: Ionized
Formula: C24H36N3O2+
SMILES:   O1CC[NH+](CC1)CCCN(C(=O)c1ccc(cc1)C(C)(C)C)Cc1n(ccc1)C
InChI:   InChI=1/C24H35N3O2/c1-24(2,3)21-10-8-20(9-11-21)23(28)27(19-22-7-5-12-25(22)4)14-6-13-26-15-17-29-18-16-26/h5,7-12H,6,13-19H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.571 g/mol  logS: -4.0694  SlogP: 2.8958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12857  Sterimol/B1: 3.21704  Sterimol/B2: 4.81678  Sterimol/B3: 7.49131
  Sterimol/B4: 8.04624  Sterimol/L: 14.7758 
 
 Surface and Volume Properties
  Accessible surface: 718.1  Positive charged surface: 538.867  Negative charged surface: 179.233  Volume: 430
  Hydrophobic surface: 580.207  Hydrophilic surface: 137.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01177321
COMGENEX-ZINC06669126