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CHEMDIV-ZINC05142479

MMsINC code: MMs00991604

Type: Neutral
Formula: C20H25N3O2
SMILES:   O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCCN1CCCC1
InChI:   InChI=1/C20H25N3O2/c24-19(21-11-7-14-22-12-4-5-13-22)16-23-15-6-10-18(23)20(25)17-8-2-1-3-9-17/h1-3,6,8-10,15H,4-5,7,11-14,16H2,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.5016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.439 g/mol  logS: -2.77245  SlogP: 2.5876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408443  Sterimol/B1: 2.48954  Sterimol/B2: 3.25553  Sterimol/B3: 3.95205
  Sterimol/B4: 8.46213  Sterimol/L: 19.0624 
 
 Surface and Volume Properties
  Accessible surface: 652.718  Positive charged surface: 448.804  Negative charged surface: 203.915  Volume: 346.75
  Hydrophobic surface: 566.538  Hydrophilic surface: 86.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00991605
CHEMDIV-ZINC05142479