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CHEMDIV-ZINC07000617

 MMsINC code: MMs01069385
Type: Neutral
Formula: C22H29N3O2
SMILES:   O=C1N(C=C(NC(=O)NCCC=2CCCCC=2)c2c1cccc2)CC(C)C
InChI:   InChI=1/C22H29N3O2/c1-16(2)14-25-15-20(18-10-6-7-11-19(18)21(25)26)24-22(27)23-13-12-17-8-4-3-5-9-17/h6-8,10-11,15-16H,3-5,9,12-14H2,1-2H3,(H2,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -4.59743  SlogP: 4.2865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370725  Sterimol/B1: 3.06932  Sterimol/B2: 4.20062  Sterimol/B3: 4.81461
  Sterimol/B4: 7.13837  Sterimol/L: 19.365 
 
 Surface and Volume Properties
  Accessible surface: 668.276  Positive charged surface: 476.61  Negative charged surface: 191.666  Volume: 376.875
  Hydrophobic surface: 537.638  Hydrophilic surface: 130.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.