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PUBCHEM-ZINC03629937

MMsINC code: MMs03027089

Type: Ionized
Formula: C20H30N3O+
SMILES:   O1CCc2c(n(c3c2cccc3)C)C1(CC[NH+]1CCN(CC1)C)C
InChI:   InChI=1/C20H29N3O/c1-20(9-10-23-13-11-21(2)12-14-23)19-17(8-15-24-20)16-6-4-5-7-18(16)22(19)3/h4-7H,8-15H2,1-3H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.5053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.48 g/mol  logS: -2.47099  SlogP: 1.85727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986438  Sterimol/B1: 2.12368  Sterimol/B2: 4.07983  Sterimol/B3: 5.82295
  Sterimol/B4: 6.15665  Sterimol/L: 17.6252 
 
 Surface and Volume Properties
  Accessible surface: 604.749  Positive charged surface: 500.29  Negative charged surface: 98.7882  Volume: 350.75
  Hydrophobic surface: 564.658  Hydrophilic surface: 40.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs03027088
PUBCHEM-ZINC03629937