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PUBCHEM-ZINC03696163

 MMsINC code: MMs03046204
Type: Ionized
Formula: C24H37N3O2+2
SMILES:   O(CC[NH+](CC)CC)c1cc2c(cc1OC)CC[NH2+]C2c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H35N3O2/c1-6-27(7-2)14-15-29-23-17-21-19(16-22(23)28-5)12-13-25-24(21)18-8-10-20(11-9-18)26(3)4/h8-11,16-17,24-25H,6-7,12-15H2,1-5H3/p+2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.579 g/mol  logS: -3.60885  SlogP: 1.36907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120602  Sterimol/B1: 2.84891  Sterimol/B2: 3.80785  Sterimol/B3: 4.97739
  Sterimol/B4: 10.2061  Sterimol/L: 15.3331 
 
 Surface and Volume Properties
  Accessible surface: 731.796  Positive charged surface: 625.852  Negative charged surface: 105.944  Volume: 433.25
  Hydrophobic surface: 634.686  Hydrophilic surface: 97.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03046203
PUBCHEM-ZINC03696163