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PUBCHEM-ZINC01379628

 MMsINC code: MMs02800591
Type: Neutral
Formula: C20H29N3O2
SMILES:   O=C(Nc1cccc(C)c1C)C1N(CCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H29N3O2/c1-14-8-6-11-17(15(14)2)22-19(24)18-12-7-13-23(18)20(25)21-16-9-4-3-5-10-16/h6,8,11,16,18H,3-5,7,9-10,12-13H2,1-2H3,(H,21,25)(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.471 g/mol  logS: -4.15268  SlogP: 3.74864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882704  Sterimol/B1: 2.52204  Sterimol/B2: 3.4607  Sterimol/B3: 5.04824
  Sterimol/B4: 8.16261  Sterimol/L: 17.6476 
 
 Surface and Volume Properties
  Accessible surface: 636.46  Positive charged surface: 461.642  Negative charged surface: 174.818  Volume: 351.625
  Hydrophobic surface: 591.983  Hydrophilic surface: 44.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.