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CHEMDIV-ZINC06858271

 MMsINC code: MMs01047741
Type: Neutral
Formula: C28H29FN2O
SMILES:   Fc1ccccc1Cn1cc(c2c1cccc2)CCC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C28H29FN2O/c1-21(15-16-22-9-3-2-4-10-22)30-28(32)18-17-23-19-31(27-14-8-6-12-25(23)27)20-24-11-5-7-13-26(24)29/h2-14,19,21H,15-18,20H2,1H3,(H,30,32)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.551 g/mol  logS: -6.07954  SlogP: 6.16514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144277  Sterimol/B1: 2.15412  Sterimol/B2: 5.3676  Sterimol/B3: 6.00716
  Sterimol/B4: 8.45427  Sterimol/L: 19.0285 
 
 Surface and Volume Properties
  Accessible surface: 770.897  Positive charged surface: 458.947  Negative charged surface: 307.113  Volume: 440.5
  Hydrophobic surface: 696.927  Hydrophilic surface: 73.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.