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PUBCHEM-ZINC03581083

 MMsINC code: MMs03016946
Type: Ionized
Formula: C23H25N4O3+
SMILES:   o1c2c(c(C)c1C(=O)c1nccn1C)c(OCCC[NH2+]Cc1cccnc1)ccc2
InChI:   InChI=1/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -4.05092  SlogP: 3.25882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237177  Sterimol/B1: 2.71363  Sterimol/B2: 4.17017  Sterimol/B3: 4.66935
  Sterimol/B4: 7.79659  Sterimol/L: 21.8968 
 
 Surface and Volume Properties
  Accessible surface: 729.066  Positive charged surface: 543.19  Negative charged surface: 179.873  Volume: 401.375
  Hydrophobic surface: 617.002  Hydrophilic surface: 112.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs03016945
PUBCHEM-ZINC03581083