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PUBCHEM-ZINC04686024

 MMsINC code: MMs03156325
Type: Neutral
Formula: C21H29N3O2
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NC1CCCC(C)C1C)cccc2
InChI:   InChI=1/C21H29N3O2/c1-14-7-5-10-17(15(14)2)22-20(25)16-8-6-12-24(13-16)21-23-18-9-3-4-11-19(18)26-21/h3-4,9,11,14-17H,5-8,10,12-13H2,1-2H3,(H,22,25)/t14-,15-,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3987 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: 0.0721718  Sterimol/B1: 2.42266  Sterimol/B2: 4.73581  Sterimol/B3: 5.80326
  Sterimol/B4: 7.49808  Sterimol/L: 17.5984 
 
 Surface and Volume Properties
  Accessible surface: 636.824  Positive charged surface: 453.68  Negative charged surface: 183.144  Volume: 358.125
  Hydrophobic surface: 523.718  Hydrophilic surface: 113.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.