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PUBCHEM-ZINC03870367

 MMsINC code: MMs03079513
Type: Neutral
Formula: C27H23N5O2
SMILES:   O1c2cc(Cn3c(CCNC4CCN(c5c6c(ccc1c6)ccc5)C4=O)cnc3)ccc2C#N
InChI:   InChI=1/C27H23N5O2/c28-14-20-5-4-18-12-26(20)34-22-7-6-19-2-1-3-25(23(19)13-22)32-11-9-24(27(32)33)30-10-8-21-15-29-17-31(21)16-18/h1-7,12-13,15,17,24,30H,8-11,16H2/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=180.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.514 g/mol  logS: -6.21297  SlogP: 4.26595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680115  Sterimol/B1: 2.99713  Sterimol/B2: 3.95578  Sterimol/B3: 6.73699
  Sterimol/B4: 6.84503  Sterimol/L: 15.8353 
 
 Surface and Volume Properties
  Accessible surface: 638.299  Positive charged surface: 416.492  Negative charged surface: 211.506  Volume: 421.75
  Hydrophobic surface: 513.709  Hydrophilic surface: 124.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.