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COMGENEX-ZINC06769668

 MMsINC code: MMs01203033
Type: Ionized
Formula: C25H38N5O+
SMILES:   O=C(N(Cc1n(ncc1)-c1ccccc1)CCC[NH+]1CCN(CC1)C)C1CCCCC1
InChI:   InChI=1/C25H37N5O/c1-27-17-19-28(20-18-27)15-8-16-29(25(31)22-9-4-2-5-10-22)21-24-13-14-26-30(24)23-11-6-3-7-12-23/h3,6-7,11-14,22H,2,4-5,8-10,15-21H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.613 g/mol  logS: -3.70837  SlogP: 2.268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095202  Sterimol/B1: 2.40954  Sterimol/B2: 3.45082  Sterimol/B3: 4.20664
  Sterimol/B4: 10.1815  Sterimol/L: 16.7934 
 
 Surface and Volume Properties
  Accessible surface: 717.961  Positive charged surface: 581.355  Negative charged surface: 136.606  Volume: 452.875
  Hydrophobic surface: 657.031  Hydrophilic surface: 60.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01203032
COMGENEX-ZINC06769668