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PUBCHEM-ZINC03870366

 MMsINC code: MMs03079512
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-/m0/s1

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Potential Energy
Epot(MMFF94)=172.249 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: 0.0746397  Sterimol/B1: 3.34858  Sterimol/B2: 3.9832  Sterimol/B3: 5.9744
  Sterimol/B4: 7.17007  Sterimol/L: 16.1817 
 
 Surface and Volume Properties
  Accessible surface: 632.663  Positive charged surface: 412.864  Negative charged surface: 209.8  Volume: 425.125
  Hydrophobic surface: 513.41  Hydrophilic surface: 119.253
 
 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.