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PUBCHEM-ZINC02017078

 MMsINC code: MMs02852907
Type: Neutral
Formula: C21H26N2O
SMILES:   O=C1N(c2c(CC1)cccc2)CC(N(CCc1ccccc1)C)C
InChI:   InChI=1/C21H26N2O/c1-17(22(2)15-14-18-8-4-3-5-9-18)16-23-20-11-7-6-10-19(20)12-13-21(23)24/h3-11,17H,12-16H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -3.60124  SlogP: 3.52874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097664  Sterimol/B1: 2.91529  Sterimol/B2: 3.68242  Sterimol/B3: 4.10485
  Sterimol/B4: 7.0667  Sterimol/L: 16.2816 
 
 Surface and Volume Properties
  Accessible surface: 594.312  Positive charged surface: 381.765  Negative charged surface: 212.546  Volume: 342
  Hydrophobic surface: 548.835  Hydrophilic surface: 45.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs02852908
PUBCHEM-ZINC02017078