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CHEMDIV-ZINC04911676

 MMsINC code: MMs00964972
Type: Ionized
Formula: C25H31N4O2+
SMILES:   O1CC[NH+](CC1)CCNC(=O)c1cc(nc2c1cccc2)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C25H30N4O2/c1-18(2)19-7-9-20(10-8-19)27-24-17-22(21-5-3-4-6-23(21)28-24)25(30)26-11-12-29-13-15-31-16-14-29/h3-10,17-18H,11-16H2,1-2H3,(H,26,30)(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -5.72047  SlogP: 2.7467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265663  Sterimol/B1: 2.37288  Sterimol/B2: 2.81919  Sterimol/B3: 4.71091
  Sterimol/B4: 9.74805  Sterimol/L: 22.2055 
 
 Surface and Volume Properties
  Accessible surface: 765.885  Positive charged surface: 547.921  Negative charged surface: 213.496  Volume: 433.5
  Hydrophobic surface: 613.932  Hydrophilic surface: 151.953
 
 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:


MMs00964971
CHEMDIV-ZINC04911676