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CHEMDIV-ZINC02697054

 MMsINC code: MMs00884789
Type: Neutral
Formula: C25H26N2O3
SMILES:   OC(CN(C(=O)c1ccccc1)CCCO)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C25H26N2O3/c28-16-8-15-26(25(30)19-9-2-1-3-10-19)17-20(29)18-27-23-13-6-4-11-21(23)22-12-5-7-14-24(22)27/h1-7,9-14,20,28-29H,8,15-18H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.04664  SlogP: 3.9466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936014  Sterimol/B1: 2.13538  Sterimol/B2: 3.30271  Sterimol/B3: 5.71269
  Sterimol/B4: 8.29149  Sterimol/L: 15.9929 
 
 Surface and Volume Properties
  Accessible surface: 675.445  Positive charged surface: 396.746  Negative charged surface: 267.139  Volume: 400.875
  Hydrophobic surface: 579.879  Hydrophilic surface: 95.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.