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CHEMDIV-ZINC06818501

 MMsINC code: MMs01042012
Type: Neutral
Formula: C25H35FN4O
SMILES:   Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)NCCCN1CCN(CC1)C1CCCCC1
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.58 g/mol  logS: -4.59531  SlogP: 4.19942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245455  Sterimol/B1: 2.14539  Sterimol/B2: 3.29201  Sterimol/B3: 3.80117
  Sterimol/B4: 10.3865  Sterimol/L: 21.2134 
 
 Surface and Volume Properties
  Accessible surface: 766.106  Positive charged surface: 542.821  Negative charged surface: 223.285  Volume: 432.625
  Hydrophobic surface: 695.365  Hydrophilic surface: 70.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01042013
CHEMDIV-ZINC06818501