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PUBCHEM-ZINC03738261

 MMsINC code: MMs03065232
Type: Ionized
Formula: C25H33N2O2+
SMILES:   O(CCC(C)C)c1ccc(cc1OC)C1[NH2+]CCc2c1[nH]c1c2cc(cc1C)C
InChI:   InChI=1/C25H32N2O2/c1-15(2)9-11-29-21-7-6-18(14-22(21)28-5)24-25-19(8-10-26-24)20-13-16(3)12-17(4)23(20)27-25/h6-7,12-15,24,26-27H,8-11H2,1-5H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.551 g/mol  logS: -5.79015  SlogP: 4.52261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10273  Sterimol/B1: 2.29795  Sterimol/B2: 3.74636  Sterimol/B3: 5.43696
  Sterimol/B4: 8.88817  Sterimol/L: 19.6168 
 
 Surface and Volume Properties
  Accessible surface: 744.667  Positive charged surface: 572.477  Negative charged surface: 167.209  Volume: 419.625
  Hydrophobic surface: 650.022  Hydrophilic surface: 94.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03065231
PUBCHEM-ZINC03738261