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CHEMDIV-ZINC02299070

 MMsINC code: MMs00873384
Type: Neutral
Formula: C25H29NO3
SMILES:   O1CCC(CC1(C)C)C(CCN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C25H29NO3/c1-17-8-10-18(11-9-17)20(19-13-15-29-25(2,3)16-19)12-14-26-23(27)21-6-4-5-7-22(21)24(26)28/h4-11,19-20H,12-16H2,1-3H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.511 g/mol  logS: -5.74012  SlogP: 4.97012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979288  Sterimol/B1: 2.11142  Sterimol/B2: 3.43772  Sterimol/B3: 4.29215
  Sterimol/B4: 11.3101  Sterimol/L: 17.3991 
 
 Surface and Volume Properties
  Accessible surface: 668.927  Positive charged surface: 432.566  Negative charged surface: 236.361  Volume: 396
  Hydrophobic surface: 552.049  Hydrophilic surface: 116.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.