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PUBCHEM-ZINC04685922

 MMsINC code: MMs03156322
Type: Neutral
Formula: C21H29N3O2
SMILES:   o1c2c(nc1N1CCC(CC1)C(=O)NC1CCCC(C)C1C)cccc2
InChI:   InChI=1/C21H29N3O2/c1-14-6-5-8-17(15(14)2)22-20(25)16-10-12-24(13-11-16)21-23-18-7-3-4-9-19(18)26-21/h3-4,7,9,14-17H,5-6,8,10-13H2,1-2H3,(H,22,25)/t14-,15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -5.2136  SlogP: 3.9851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458853  Sterimol/B1: 2.52795  Sterimol/B2: 3.29929  Sterimol/B3: 5.04785
  Sterimol/B4: 5.79362  Sterimol/L: 20.5866 
 
 Surface and Volume Properties
  Accessible surface: 637.278  Positive charged surface: 456.414  Negative charged surface: 180.864  Volume: 358.625
  Hydrophobic surface: 520.91  Hydrophilic surface: 116.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.