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CHEMDIV-ZINC02929783

 MMsINC code: MMs00893501
Type: Neutral
Formula: C23H29FN2O3
SMILES:   Fc1ccc(cc1)-c1n(CC(=O)N2C(CCCC2C)C)c(C)c(c1)C(OCC)=O
InChI:   InChI=1/C23H29FN2O3/c1-5-29-23(28)20-13-21(18-9-11-19(24)12-10-18)25(17(20)4)14-22(27)26-15(2)7-6-8-16(26)3/h9-13,15-16H,5-8,14H2,1-4H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.494 g/mol  logS: -4.90975  SlogP: 4.83522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100133  Sterimol/B1: 4.29298  Sterimol/B2: 4.38242  Sterimol/B3: 4.62161
  Sterimol/B4: 7.72097  Sterimol/L: 17.8469 
 
 Surface and Volume Properties
  Accessible surface: 663.488  Positive charged surface: 421.279  Negative charged surface: 242.209  Volume: 393.125
  Hydrophobic surface: 557.475  Hydrophilic surface: 106.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.