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COMGENEX-ZINC06688716

 MMsINC code: MMs01183707
Type: Neutral
Formula: C21H21N3O2
SMILES:   O1CCCC1C(=O)N(Cc1[nH]ccn1)c1cc(ccc1)-c1ccccc1
InChI:   InChI=1/C21H21N3O2/c25-21(19-10-5-13-26-19)24(15-20-22-11-12-23-20)18-9-4-8-17(14-18)16-6-2-1-3-7-16/h1-4,6-9,11-12,14,19H,5,10,13,15H2,(H,22,23)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -4.80632  SlogP: 4.0553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081667  Sterimol/B1: 3.24998  Sterimol/B2: 4.01177  Sterimol/B3: 4.10065
  Sterimol/B4: 7.87245  Sterimol/L: 15.2401 
 
 Surface and Volume Properties
  Accessible surface: 599.322  Positive charged surface: 370.656  Negative charged surface: 217.607  Volume: 337.125
  Hydrophobic surface: 513.69  Hydrophilic surface: 85.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.