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CHEMDIV-ZINC06818501

 MMsINC code: MMs01042013
Type: Ionized
Formula: C25H37FN4O+2
SMILES:   Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)NCCC[NH+]1CC[NH+](CC1)C1CCCC
C1
InChI:   InChI=1/C25H35FN4O/c1-19-23(18-24(28-19)20-8-10-21(26)11-9-20)25(31)27-12-5-13-29-14-16-30(17-15-29)22-6-3-2-4-7-22/h8-11,18,22,28H,2-7,12-17H2,1H3,(H,27,31)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.596 g/mol  logS: -4.54653  SlogP: 1.36522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463439  Sterimol/B1: 2.4732  Sterimol/B2: 2.51394  Sterimol/B3: 6.44898
  Sterimol/B4: 7.2919  Sterimol/L: 23.2889 
 
 Surface and Volume Properties
  Accessible surface: 778.999  Positive charged surface: 580.92  Negative charged surface: 198.079  Volume: 445.75
  Hydrophobic surface: 676.729  Hydrophilic surface: 102.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs01042012
CHEMDIV-ZINC06818501