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COMGENEX-ZINC06769074

 MMsINC code: MMs01202551
Type: Ionized
Formula: C24H30N5O2+
SMILES:   O(C(C(=O)N(Cc1nnn(c1)-c1ccccc1)CC[NH+]1CCCC1)c1ccccc1)C
InChI:   InChI=1/C24H29N5O2/c1-31-23(20-10-4-2-5-11-20)24(30)28(17-16-27-14-8-9-15-27)18-21-19-29(26-25-21)22-12-6-3-7-13-22/h2-7,10-13,19,23H,8-9,14-18H2,1H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.537 g/mol  logS: -3.58853  SlogP: 2.0242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105054  Sterimol/B1: 2.45266  Sterimol/B2: 2.71053  Sterimol/B3: 5.20512
  Sterimol/B4: 11.4098  Sterimol/L: 17.9064 
 
 Surface and Volume Properties
  Accessible surface: 703.942  Positive charged surface: 473.158  Negative charged surface: 230.784  Volume: 431.625
  Hydrophobic surface: 609.521  Hydrophilic surface: 94.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01202550
COMGENEX-ZINC06769074