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CHEMDIV-ZINC06894624

MMsINC code: MMs01056358

Type: Neutral
Formula: C18H23N3O2
SMILES:   O=C1Nc2c(cccc2)C12N1C(CC2C(=O)NCCC)CCC1
InChI:   InChI=1/C18H23N3O2/c1-2-9-19-16(22)14-11-12-6-5-10-21(12)18(14)13-7-3-4-8-15(13)20-17(18)23/h3-4,7-8,12,14H,2,5-6,9-11H2,1H3,(H,19,22)(H,20,23)/t12-,14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.8293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -2.96828  SlogP: 2.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226454  Sterimol/B1: 2.92647  Sterimol/B2: 3.832  Sterimol/B3: 5.51357
  Sterimol/B4: 6.64221  Sterimol/L: 14.4246 
 
 Surface and Volume Properties
  Accessible surface: 521.374  Positive charged surface: 374.81  Negative charged surface: 146.564  Volume: 303.5
  Hydrophobic surface: 399.892  Hydrophilic surface: 121.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01056359
CHEMDIV-ZINC06894624