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PUBCHEM-ZINC00693246

 MMsINC code: MMs02729506
Type: Neutral
Formula: C25H30N2O2
SMILES:   O1C(CN(CC1C)C(=O)CC(c1cc(ccc1)C)c1c2c(n(c1)C)cccc2)C
InChI:   InChI=1/C25H30N2O2/c1-17-8-7-9-20(12-17)22(13-25(28)27-14-18(2)29-19(3)15-27)23-16-26(4)24-11-6-5-10-21(23)24/h5-12,16,18-19,22H,13-15H2,1-4H3/t18-,19+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -4.6146  SlogP: 5.00372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201287  Sterimol/B1: 2.30321  Sterimol/B2: 4.89708  Sterimol/B3: 5.53769
  Sterimol/B4: 10.8523  Sterimol/L: 15.9597 
 
 Surface and Volume Properties
  Accessible surface: 708.88  Positive charged surface: 486.015  Negative charged surface: 218.512  Volume: 407.875
  Hydrophobic surface: 633.201  Hydrophilic surface: 75.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.