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ASINEX-ZINC04696767

 MMsINC code: MMs00360502
Type: Neutral
Formula: C25H36N2O
SMILES:   O(C)c1ccc(cc1)CNCCC1C(Cc2ccccc2)C(N(CC1C)C)C
InChI:   InChI=1/C25H36N2O/c1-19-18-27(3)20(2)25(16-21-8-6-5-7-9-21)24(19)14-15-26-17-22-10-12-23(28-4)13-11-22/h5-13,19-20,24-26H,14-18H2,1-4H3/t19-,20-,24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.576 g/mol  logS: -4.13704  SlogP: 4.88637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703128  Sterimol/B1: 2.25334  Sterimol/B2: 3.65907  Sterimol/B3: 5.89508
  Sterimol/B4: 8.04606  Sterimol/L: 18.7866 
 
 Surface and Volume Properties
  Accessible surface: 693.769  Positive charged surface: 517.013  Negative charged surface: 176.757  Volume: 410.125
  Hydrophobic surface: 636.375  Hydrophilic surface: 57.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules


MMs00360503
ASINEX-ZINC04696767