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CHEMDIV-ZINC06802261

 MMsINC code: MMs01029345
Type: Neutral
Formula: C23H26N4O2
SMILES:   O=C1N(N=C(c2c1cccc2)Cc1ccncc1)CC(=O)NC1CCC(CC1)C
InChI:   InChI=1/C23H26N4O2/c1-16-6-8-18(9-7-16)25-22(28)15-27-23(29)20-5-3-2-4-19(20)21(26-27)14-17-10-12-24-13-11-17/h2-5,10-13,16,18H,6-9,14-15H2,1H3,(H,25,28)/t16-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -4.81562  SlogP: 3.17907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789793  Sterimol/B1: 2.53312  Sterimol/B2: 5.33939  Sterimol/B3: 6.13581
  Sterimol/B4: 7.11865  Sterimol/L: 17.2819 
 
 Surface and Volume Properties
  Accessible surface: 683.615  Positive charged surface: 494.07  Negative charged surface: 189.545  Volume: 388
  Hydrophobic surface: 569.674  Hydrophilic surface: 113.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.