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IFLAB-ZINC04032755

 MMsINC code: MMs02007896
Type: Neutral
Formula: C25H24N2O2
SMILES:   O=C1Nc2cc(C)c(cc2C=C1CCNC(=O)Cc1c2c(ccc1)cccc2)C
InChI:   InChI=1/C25H24N2O2/c1-16-12-21-14-20(25(29)27-23(21)13-17(16)2)10-11-26-24(28)15-19-8-5-7-18-6-3-4-9-22(18)19/h3-9,12-14H,10-11,15H2,1-2H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -6.93436  SlogP: 4.54111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568627  Sterimol/B1: 3.02933  Sterimol/B2: 3.05049  Sterimol/B3: 4.95436
  Sterimol/B4: 6.80901  Sterimol/L: 19.8226 
 
 Surface and Volume Properties
  Accessible surface: 687.518  Positive charged surface: 413.588  Negative charged surface: 266.203  Volume: 385
  Hydrophobic surface: 586.418  Hydrophilic surface: 101.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.