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CHEMDIV-ZINC04793586

 MMsINC code: MMs00956931
Type: Neutral
Formula: C26H24N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)Nc1ncc(cc1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C26H24N4O2/c1-16-12-13-22(27-14-16)28-25(31)23-18-9-4-5-10-19(18)26(32)30(3)24(23)20-15-29(2)21-11-7-6-8-17(20)21/h4-15,23-24H,1-3H3,(H,27,28,31)/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.504 g/mol  logS: -4.64528  SlogP: 4.88562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161045  Sterimol/B1: 5.05825  Sterimol/B2: 5.09068  Sterimol/B3: 5.25848
  Sterimol/B4: 7.71074  Sterimol/L: 17.7777 
 
 Surface and Volume Properties
  Accessible surface: 698.389  Positive charged surface: 464.818  Negative charged surface: 230.473  Volume: 415.125
  Hydrophobic surface: 634.211  Hydrophilic surface: 64.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.