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CHEMBLOCK-ZINC01080698

 MMsINC code: MMs00515379
Type: Neutral
Formula: C25H28N2O
SMILES:   O=C(Nc1ccc(cc1)Cc1ccncc1)C(C)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C25H28N2O/c1-18(2)16-20-4-8-23(9-5-20)19(3)25(28)27-24-10-6-21(7-11-24)17-22-12-14-26-15-13-22/h4-15,18-19H,16-17H2,1-3H3,(H,27,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.512 g/mol  logS: -6.49593  SlogP: 5.61304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447475  Sterimol/B1: 2.67965  Sterimol/B2: 4.7857  Sterimol/B3: 5.00968
  Sterimol/B4: 5.52745  Sterimol/L: 21.6428 
 
 Surface and Volume Properties
  Accessible surface: 705.132  Positive charged surface: 479.813  Negative charged surface: 225.319  Volume: 397.25
  Hydrophobic surface: 602.432  Hydrophilic surface: 102.7
 
 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.