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PUBCHEM-ZINC05453638

 MMsINC code: MMs03273608
Type: Ionized
Formula: C25H36NO3+
SMILES:   O1CC[NH+](CC1)CC(C(O)(c1ccccc1)c1ccccc1)COCCC(C)C
InChI:   InChI=1/C25H35NO3/c1-21(2)13-16-29-20-24(19-26-14-17-28-18-15-26)25(27,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,21,24,27H,13-20H2,1-2H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.567 g/mol  logS: -4.86717  SlogP: 2.828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134609  Sterimol/B1: 2.64362  Sterimol/B2: 5.39192  Sterimol/B3: 6.33566
  Sterimol/B4: 7.92122  Sterimol/L: 17.1587 
 
 Surface and Volume Properties
  Accessible surface: 702.508  Positive charged surface: 525.304  Negative charged surface: 177.204  Volume: 430.375
  Hydrophobic surface: 619.38  Hydrophilic surface: 83.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03273607
PUBCHEM-ZINC05453638