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PUBCHEM-ZINC03690143

 MMsINC code: MMs03043442
Type: Ionized
Formula: C25H29N2O2+
SMILES:   O(C)c1c2c(ccc1-c1[nH]c3c(cc(OC)cc3C)c1CCCC[NH3+])cccc2
InChI:   InChI=1/C25H28N2O2/c1-16-14-18(28-2)15-22-20(10-6-7-13-26)24(27-23(16)22)21-12-11-17-8-4-5-9-19(17)25(21)29-3/h4-5,8-9,11-12,14-15,27H,6-7,10,13,26H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.519 g/mol  logS: -6.31461  SlogP: 4.87829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767315  Sterimol/B1: 2.28055  Sterimol/B2: 2.39123  Sterimol/B3: 5.3664
  Sterimol/B4: 12.7078  Sterimol/L: 18.3727 
 
 Surface and Volume Properties
  Accessible surface: 705.032  Positive charged surface: 520.783  Negative charged surface: 169.592  Volume: 405.375
  Hydrophobic surface: 599.256  Hydrophilic surface: 105.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03043441
PUBCHEM-ZINC03690143