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NCID-ZINC04976497

 MMsINC code: MMs02423343
Type: Neutral
Formula: C29H30N4O4
SMILES:   O(C)c1cccc(C2N(CCCN2C(C#N)c2ccccc2OC)C(C#N)c2ccccc2OC)c1O
InChI:   InChI=1/C29H30N4O4/c1-35-25-13-6-4-10-20(25)23(18-30)32-16-9-17-33(24(19-31)21-11-5-7-14-26(21)36-2)29(32)22-12-8-15-27(37-3)28(22)34/h4-8,10-15,23-24,29,34H,9,16-17H2,1-3H3/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.583 g/mol  logS: -5.46529  SlogP: 5.24057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158877  Sterimol/B1: 3.82811  Sterimol/B2: 5.80801  Sterimol/B3: 6.40119
  Sterimol/B4: 6.43502  Sterimol/L: 16.8946 
 
 Surface and Volume Properties
  Accessible surface: 757.374  Positive charged surface: 531.591  Negative charged surface: 225.783  Volume: 477
  Hydrophobic surface: 647.707  Hydrophilic surface: 109.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.