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CHEMDIV-ZINC03906722

 MMsINC code: MMs00919259
Type: Neutral
Formula: C21H29N3O3
SMILES:   OC(=O)c1[nH]c2c(cccc2)c1CC(=O)NCCCN1CC(CC(C1)C)C
InChI:   InChI=1/C21H29N3O3/c1-14-10-15(2)13-24(12-14)9-5-8-22-19(25)11-17-16-6-3-4-7-18(16)23-20(17)21(26)27/h3-4,6-7,14-15,23H,5,8-13H2,1-2H3,(H,22,25)(H,26,27)/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -3.26205  SlogP: 2.89277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387592  Sterimol/B1: 2.27933  Sterimol/B2: 3.50766  Sterimol/B3: 4.48482
  Sterimol/B4: 7.48361  Sterimol/L: 19.7725 
 
 Surface and Volume Properties
  Accessible surface: 687.921  Positive charged surface: 487.101  Negative charged surface: 197.355  Volume: 371.25
  Hydrophobic surface: 491.695  Hydrophilic surface: 196.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.