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NCID-ZINC01572628

 MMsINC code: MMs02232311
Type: Ionized
Formula: C30H35ClNO2+
SMILES:   Clc1ccc(cc1)CC1CCc2c(ccc(OC)c2)C1c1ccc(OCC[NH+]2CCCC2)cc1
InChI:   InChI=1/C30H34ClNO2/c1-33-28-14-15-29-24(21-28)6-7-25(20-22-4-10-26(31)11-5-22)30(29)23-8-12-27(13-9-23)34-19-18-32-16-2-3-17-32/h4-5,8-15,21,25,30H,2-3,6-7,16-20H2,1H3/p+1/t25-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.068 g/mol  logS: -8.18189  SlogP: 5.34304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748585  Sterimol/B1: 2.44839  Sterimol/B2: 3.76225  Sterimol/B3: 4.29963
  Sterimol/B4: 14.3569  Sterimol/L: 20.5401 
 
 Surface and Volume Properties
  Accessible surface: 805.794  Positive charged surface: 564.757  Negative charged surface: 241.037  Volume: 488.375
  Hydrophobic surface: 767.127  Hydrophilic surface: 38.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Parent related molecule:


MMs02232310
NCID-ZINC01572628