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ANALYTICONDISCOVERY-ZINC04237090

 MMsINC code: MMs00032941
Type: Neutral
Formula: C25H26N2O3
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)CCOC)C2)=CC=C1c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H26N2O3/c1-30-11-10-24(28)26-14-17-12-21(16-26)23-9-8-22(25(29)27(23)15-17)20-7-6-18-4-2-3-5-19(18)13-20/h2-9,13,17,21H,10-12,14-16H2,1H3/t17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -4.96192  SlogP: 3.4641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991603  Sterimol/B1: 2.13814  Sterimol/B2: 3.82482  Sterimol/B3: 4.56884
  Sterimol/B4: 10.4008  Sterimol/L: 16.291 
 
 Surface and Volume Properties
  Accessible surface: 653.857  Positive charged surface: 454.313  Negative charged surface: 189.51  Volume: 393.125
  Hydrophobic surface: 596.607  Hydrophilic surface: 57.25
 
 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.