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PUBCHEM-ZINC02928677

 MMsINC code: MMs02961129
Type: Ionized
Formula: C24H29ClNO+
SMILES:   Clc1ccc(cc1)C([NH2+]C(CC(C)(C)c1oc(cc1)C)C)c1ccccc1
InChI:   InChI=1/C24H28ClNO/c1-17(16-24(3,4)22-15-10-18(2)27-22)26-23(19-8-6-5-7-9-19)20-11-13-21(25)14-12-20/h5-15,17,23,26H,16H2,1-4H3/p+1/t17-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.955 g/mol  logS: -6.43003  SlogP: 5.74612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12083  Sterimol/B1: 3.21017  Sterimol/B2: 4.87451  Sterimol/B3: 5.44647
  Sterimol/B4: 7.49569  Sterimol/L: 17.3018 
 
 Surface and Volume Properties
  Accessible surface: 682.752  Positive charged surface: 388.396  Negative charged surface: 294.356  Volume: 401.625
  Hydrophobic surface: 635.927  Hydrophilic surface: 46.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02961128
PUBCHEM-ZINC02928677