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CHEMBLOCK-ZINC01080697

 MMsINC code: MMs00515378
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.402 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: 0.047939  Sterimol/B1: 2.74475  Sterimol/B2: 2.88812  Sterimol/B3: 4.89062
  Sterimol/B4: 8.28035  Sterimol/L: 20.2029 
 
 Surface and Volume Properties
  Accessible surface: 696.686  Positive charged surface: 478.196  Negative charged surface: 218.489  Volume: 397.5
  Hydrophobic surface: 596.332  Hydrophilic surface: 100.354
 
 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.