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CHEMDIV-ZINC06750798

 MMsINC code: MMs01013608
Type: Ionized
Formula: C23H31N4O2+
SMILES:   O=C(N1CCC(=CC1)c1c2c([nH]c1)cccc2)CCC(=O)NCC[NH+]1CCCC1
InChI:   InChI=1/C23H30N4O2/c28-22(24-11-16-26-12-3-4-13-26)7-8-23(29)27-14-9-18(10-15-27)20-17-25-21-6-2-1-5-19(20)21/h1-2,5-6,9,17,25H,3-4,7-8,10-16H2,(H,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -2.62338  SlogP: 1.3587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224215  Sterimol/B1: 2.81287  Sterimol/B2: 2.83387  Sterimol/B3: 4.10068
  Sterimol/B4: 8.85682  Sterimol/L: 21.743 
 
 Surface and Volume Properties
  Accessible surface: 741.104  Positive charged surface: 554.834  Negative charged surface: 182.244  Volume: 404.25
  Hydrophobic surface: 573.373  Hydrophilic surface: 167.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01013607
CHEMDIV-ZINC06750798