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CHEMDIV-ZINC04909774

 MMsINC code: MMs00964100
Type: Ionized
Formula: C23H29N4O2+
SMILES:   O(C)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NCC[NH+](CC)CC)cc1
InChI:   InChI=1/C23H28N4O2/c1-4-27(5-2)15-14-24-23(28)20-16-22(26-21-9-7-6-8-19(20)21)25-17-10-12-18(29-3)13-11-17/h6-13,16H,4-5,14-15H2,1-3H3,(H,24,28)(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -4.62943  SlogP: 2.6415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230718  Sterimol/B1: 2.24561  Sterimol/B2: 2.51075  Sterimol/B3: 4.95446
  Sterimol/B4: 9.66302  Sterimol/L: 22.209 
 
 Surface and Volume Properties
  Accessible surface: 732.098  Positive charged surface: 511.447  Negative charged surface: 216.319  Volume: 408
  Hydrophobic surface: 590.82  Hydrophilic surface: 141.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00964099
CHEMDIV-ZINC04909774