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PUBCHEM-ZINC03701306

 MMsINC code: MMs03048747
Type: Neutral
Formula: C25H36N2O2
SMILES:   O(CCCC)c1ccc(cc1)C1NCCc2c1ccc(OCCN(CC)CC)c2
InChI:   InChI=1/C25H36N2O2/c1-4-7-17-28-22-10-8-20(9-11-22)25-24-13-12-23(19-21(24)14-15-26-25)29-18-16-27(5-2)6-3/h8-13,19,25-26H,4-7,14-18H2,1-3H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.575 g/mol  logS: -4.77442  SlogP: 4.91667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550005  Sterimol/B1: 2.38366  Sterimol/B2: 3.11838  Sterimol/B3: 5.5016
  Sterimol/B4: 10.0615  Sterimol/L: 22.1375 
 
 Surface and Volume Properties
  Accessible surface: 754.358  Positive charged surface: 568.668  Negative charged surface: 185.69  Volume: 426.125
  Hydrophobic surface: 667.602  Hydrophilic surface: 86.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules


MMs03048748
PUBCHEM-ZINC03701306