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COMGENEX-ZINC05099306

MMsINC code: MMs01175355

Type: Ionized
Formula: C23H30N5O2+
SMILES:   O=C(N1CC(CCC1)C(=O)NC1CC[NH+](CC1)Cc1ccccc1)c1nccnc1
InChI:   InChI=1/C23H29N5O2/c29-22(19-7-4-12-28(17-19)23(30)21-15-24-10-11-25-21)26-20-8-13-27(14-9-20)16-18-5-2-1-3-6-18/h1-3,5-6,10-11,15,19-20H,4,7-9,12-14,16-17H2,(H,26,29)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.1374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -1.73687  SlogP: 0.9589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046513  Sterimol/B1: 2.77767  Sterimol/B2: 4.19424  Sterimol/B3: 5.00722
  Sterimol/B4: 5.74052  Sterimol/L: 22.3826 
 
 Surface and Volume Properties
  Accessible surface: 721.866  Positive charged surface: 550.055  Negative charged surface: 171.811  Volume: 410.125
  Hydrophobic surface: 605.952  Hydrophilic surface: 115.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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MMs01175354
COMGENEX-ZINC05099306