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CHEMDIV-ZINC04904935

 MMsINC code: MMs00962867
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NCCCC)C1CCCCC1
InChI:   InChI=1/C23H29N3O2/c1-3-4-14-24-22(27)18-15-26(16-10-6-5-7-11-16)23(28)21-20(18)17-12-8-9-13-19(17)25(21)2/h8-9,12-13,15-16H,3-7,10-11,14H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.85432  SlogP: 4.5832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546808  Sterimol/B1: 3.47235  Sterimol/B2: 3.80299  Sterimol/B3: 4.64764
  Sterimol/B4: 9.94246  Sterimol/L: 16.4822 
 
 Surface and Volume Properties
  Accessible surface: 680.015  Positive charged surface: 482.911  Negative charged surface: 190.86  Volume: 382.625
  Hydrophobic surface: 598.322  Hydrophilic surface: 81.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.