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PUBCHEM-ZINC00021106

MMsINC code: MMs02626822

Type: Ionized
Formula: C20H28N3O+
SMILES:   O(CC)c1cccnc1N(C)C1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C20H27N3O/c1-3-24-19-10-7-13-21-20(19)22(2)18-11-14-23(15-12-18)16-17-8-5-4-6-9-17/h4-10,13,18H,3,11-12,14-16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.2018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.464 g/mol  logS: -2.93678  SlogP: 2.4304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133697  Sterimol/B1: 1.98043  Sterimol/B2: 3.53051  Sterimol/B3: 5.64274
  Sterimol/B4: 8.2946  Sterimol/L: 16.4482 
 
 Surface and Volume Properties
  Accessible surface: 621.53  Positive charged surface: 474.666  Negative charged surface: 146.864  Volume: 351
  Hydrophobic surface: 570.5  Hydrophilic surface: 51.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs02626821
PUBCHEM-ZINC00021106