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CHEMDIV-ZINC02697056

 MMsINC code: MMs00884790
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.524 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: 0.0678444  Sterimol/B1: 2.44045  Sterimol/B2: 2.6084  Sterimol/B3: 4.44676
  Sterimol/B4: 10.7713  Sterimol/L: 15.1847 
 
 Surface and Volume Properties
  Accessible surface: 666.165  Positive charged surface: 383.389  Negative charged surface: 271.126  Volume: 400.25
  Hydrophobic surface: 566.05  Hydrophilic surface: 100.115
 
 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.