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CHEMDIV-ZINC04904776

 MMsINC code: MMs00962836
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NC(CC)C)C1CCCCC1
InChI:   InChI=1/C23H29N3O2/c1-4-15(2)24-22(27)18-14-26(16-10-6-5-7-11-16)23(28)21-20(18)17-12-8-9-13-19(17)25(21)3/h8-9,12-16H,4-7,10-11H2,1-3H3,(H,24,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.66631  SlogP: 4.5816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111343  Sterimol/B1: 1.99547  Sterimol/B2: 2.95872  Sterimol/B3: 5.65425
  Sterimol/B4: 10.4032  Sterimol/L: 16.1302 
 
 Surface and Volume Properties
  Accessible surface: 662.034  Positive charged surface: 458.298  Negative charged surface: 198.492  Volume: 384
  Hydrophobic surface: 571.707  Hydrophilic surface: 90.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.