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CHEMDIV-ZINC06877963

 MMsINC code: MMs01053495
Type: Neutral
Formula: C25H28N2O2
SMILES:   O(C)c1cc(ccc1)CNC(=O)c1ccc(-n2c3CCC(Cc3cc2C)C)cc1
InChI:   InChI=1/C25H28N2O2/c1-17-7-12-24-21(13-17)14-18(2)27(24)22-10-8-20(9-11-22)25(28)26-16-19-5-4-6-23(15-19)29-3/h4-6,8-11,14-15,17H,7,12-13,16H2,1-3H3,(H,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -5.4278  SlogP: 5.11546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051392  Sterimol/B1: 2.17964  Sterimol/B2: 2.76117  Sterimol/B3: 5.14141
  Sterimol/B4: 9.20205  Sterimol/L: 18.9848 
 
 Surface and Volume Properties
  Accessible surface: 717.791  Positive charged surface: 497.439  Negative charged surface: 220.352  Volume: 400.25
  Hydrophobic surface: 631.743  Hydrophilic surface: 86.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.