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CHEMDIV-ZINC03625745

 MMsINC code: MMs00911830
Type: Ionized
Formula: C28H33N2O+
SMILES:   O=C(NC1CCCCC1)C([NH+](Cc1ccccc1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C28H32N2O/c31-28(29-26-19-11-4-12-20-26)27(25-17-9-3-10-18-25)30(21-23-13-5-1-6-14-23)22-24-15-7-2-8-16-24/h1-3,5-10,13-18,26-27H,4,11-12,19-22H2,(H,29,31)/p+1/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.585 g/mol  logS: -6.41145  SlogP: 5.0902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219304  Sterimol/B1: 3.14376  Sterimol/B2: 3.49912  Sterimol/B3: 7.49353
  Sterimol/B4: 9.22207  Sterimol/L: 17.3172 
 
 Surface and Volume Properties
  Accessible surface: 722.364  Positive charged surface: 468.18  Negative charged surface: 254.184  Volume: 446.375
  Hydrophobic surface: 691.576  Hydrophilic surface: 30.788
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00911829
CHEMDIV-ZINC03625745