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PUBCHEM-ZINC03737911

 MMsINC code: MMs03064984
Type: Ionized
Formula: C23H29N2O+
SMILES:   O(C)c1cc(C(C)C)c(cc1)C1[NH2+]CCc2c1[nH]c1c2c(cc(c1)C)C
InChI:   InChI=1/C23H28N2O/c1-13(2)19-12-16(26-5)6-7-17(19)22-23-18(8-9-24-22)21-15(4)10-14(3)11-20(21)25-23/h6-7,10-13,22,24-25H,8-9H2,1-5H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.498 g/mol  logS: -5.99816  SlogP: 4.22111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188878  Sterimol/B1: 3.05869  Sterimol/B2: 3.32597  Sterimol/B3: 6.11184
  Sterimol/B4: 8.17578  Sterimol/L: 14.8939 
 
 Surface and Volume Properties
  Accessible surface: 635.299  Positive charged surface: 465.813  Negative charged surface: 164.909  Volume: 374.5
  Hydrophobic surface: 545.973  Hydrophilic surface: 89.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03064983
PUBCHEM-ZINC03737911