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CHEMDIV-ZINC03046119

 MMsINC code: MMs00907751
Type: Neutral
Formula: C25H28N2O
SMILES:   O=C(NC1CCCCC1C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H28N2O/c1-16-12-13-19(14-18(16)3)24-15-21(20-9-5-7-11-23(20)26-24)25(28)27-22-10-6-4-8-17(22)2/h5,7,9,11-15,17,22H,4,6,8,10H2,1-3H3,(H,27,28)/t17-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.512 g/mol  logS: -7.13548  SlogP: 5.82714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767226  Sterimol/B1: 2.36202  Sterimol/B2: 4.28731  Sterimol/B3: 4.59723
  Sterimol/B4: 11.3987  Sterimol/L: 15.6129 
 
 Surface and Volume Properties
  Accessible surface: 657.638  Positive charged surface: 404.761  Negative charged surface: 242.835  Volume: 387.375
  Hydrophobic surface: 602.41  Hydrophilic surface: 55.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.