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CHEMBRIDGE-ZINC04006315

 MMsINC code: MMs00758570
Type: Neutral
Formula: C25H36N2O
SMILES:   O(C)c1ccc(cc1)CNCCC1(CC(N(CC1C)C)C)Cc1ccccc1
InChI:   InChI=1/C25H36N2O/c1-20-19-27(3)21(2)16-25(20,17-22-8-6-5-7-9-22)14-15-26-18-23-10-12-24(28-4)13-11-23/h5-13,20-21,26H,14-19H2,1-4H3/t20-,21+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.576 g/mol  logS: -4.45049  SlogP: 5.03047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11701  Sterimol/B1: 2.12324  Sterimol/B2: 4.92511  Sterimol/B3: 5.90996
  Sterimol/B4: 7.05808  Sterimol/L: 19.1647 
 
 Surface and Volume Properties
  Accessible surface: 661.724  Positive charged surface: 483.644  Negative charged surface: 178.079  Volume: 413
  Hydrophobic surface: 592.827  Hydrophilic surface: 68.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00758571
CHEMBRIDGE-ZINC04006315