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COMGENEX-ZINC06690258

 MMsINC code: MMs01185554
Type: Neutral
Formula: C21H29N3O
SMILES:   O=C(N(Cc1nccn1Cc1ccccc1)CC(C)C)C1CCCC1
InChI:   InChI=1/C21H29N3O/c1-17(2)14-24(21(25)19-10-6-7-11-19)16-20-22-12-13-23(20)15-18-8-4-3-5-9-18/h3-5,8-9,12-13,17,19H,6-7,10-11,14-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.483 g/mol  logS: -3.59302  SlogP: 4.639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217171  Sterimol/B1: 3.24162  Sterimol/B2: 4.13964  Sterimol/B3: 6.84588
  Sterimol/B4: 7.2665  Sterimol/L: 15.1066 
 
 Surface and Volume Properties
  Accessible surface: 613.859  Positive charged surface: 435.149  Negative charged surface: 178.71  Volume: 358.875
  Hydrophobic surface: 534.943  Hydrophilic surface: 78.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.