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PUBCHEM-ZINC05453689

 MMsINC code: MMs03273625
Type: Ionized
Formula: C27H39N2O2+
SMILES:   O(C(CN1CC[NH+](CC1)CC(C(=O)c1ccccc1)C)c1ccccc1)CCC(C)C
InChI:   InChI=1/C27H38N2O2/c1-22(2)14-19-31-26(24-10-6-4-7-11-24)21-29-17-15-28(16-18-29)20-23(3)27(30)25-12-8-5-9-13-25/h4-13,22-23,26H,14-21H2,1-3H3/p+1/t23-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.621 g/mol  logS: -5.16367  SlogP: 3.6054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557105  Sterimol/B1: 3.68248  Sterimol/B2: 4.0229  Sterimol/B3: 4.59601
  Sterimol/B4: 8.98347  Sterimol/L: 20.7134 
 
 Surface and Volume Properties
  Accessible surface: 812.765  Positive charged surface: 570.532  Negative charged surface: 242.234  Volume: 467
  Hydrophobic surface: 708.767  Hydrophilic surface: 103.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03273624
PUBCHEM-ZINC05453689