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VITASM-ZINC04700121

 MMsINC code: MMs03958127
Type: Ionized
Formula: C27H31N2O2+
SMILES:   O(c1cc(ccc1)C[NH+]1CCC(CC1)C(=O)NCc1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C27H30N2O2/c1-21-10-12-22(13-11-21)19-28-27(30)24-14-16-29(17-15-24)20-23-6-5-9-26(18-23)31-25-7-3-2-4-8-25/h2-13,18,24H,14-17,19-20H2,1H3,(H,28,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.557 g/mol  logS: -5.7379  SlogP: 4.43142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737998  Sterimol/B1: 3.59981  Sterimol/B2: 3.7693  Sterimol/B3: 6.28493
  Sterimol/B4: 8.33381  Sterimol/L: 21.6163 
 
 Surface and Volume Properties
  Accessible surface: 778.443  Positive charged surface: 516.998  Negative charged surface: 261.445  Volume: 436.875
  Hydrophobic surface: 713.85  Hydrophilic surface: 64.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03958126
VITASM-ZINC04700121