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OAKWOOD-ZINC02599618

MMsINC code: MMs02547360

Type: Neutral
Formula: C19H22N4O
SMILES:   O(C)c1cc(ccc1)-c1nc2n(C=CC=C2)c1CN1CCNCC1
InChI:   InChI=1/C19H22N4O/c1-24-16-6-4-5-15(13-16)19-17(14-22-11-8-20-9-12-22)23-10-3-2-7-18(23)21-19/h2-7,10,13,20H,8-9,11-12,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.5159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -3.00143  SlogP: 2.7278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745325  Sterimol/B1: 3.46533  Sterimol/B2: 3.59432  Sterimol/B3: 6.02338
  Sterimol/B4: 6.74138  Sterimol/L: 15.0283 
 
 Surface and Volume Properties
  Accessible surface: 570.919  Positive charged surface: 415.636  Negative charged surface: 155.282  Volume: 323.5
  Hydrophobic surface: 504.75  Hydrophilic surface: 66.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02547361
OAKWOOD-ZINC02599618