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PUBCHEM-ZINC03870365

 MMsINC code: MMs03079510
Type: Neutral
Formula: C26H21N5O2
SMILES:   O1c2cc(Cn3c(CNC4CCN(c5c6c(ccc1c6)ccc5)C4=O)cnc3)ccc2C#N
InChI:   InChI=1/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=167.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.487 g/mol  logS: -6.1515  SlogP: 4.48988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109928  Sterimol/B1: 3.4882  Sterimol/B2: 5.19871  Sterimol/B3: 5.5351
  Sterimol/B4: 7.30136  Sterimol/L: 15.5534 
 
 Surface and Volume Properties
  Accessible surface: 631.434  Positive charged surface: 401.408  Negative charged surface: 219.481  Volume: 406.5
  Hydrophobic surface: 502.128  Hydrophilic surface: 129.306
 
 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


MMs03079511
PUBCHEM-ZINC03870365