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PUBCHEM-ZINC01996714

 MMsINC code: MMs02839614
Type: Neutral
Formula: C20H24N2O
SMILES:   O(C)c1cc2n(c3c(c2cc1)cccc3)CC1CCCN(C1)C
InChI:   InChI=1/C20H24N2O/c1-21-11-5-6-15(13-21)14-22-19-8-4-3-7-17(19)18-10-9-16(23-2)12-20(18)22/h3-4,7-10,12,15H,5-6,11,13-14H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -3.99245  SlogP: 4.4113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142548  Sterimol/B1: 2.21136  Sterimol/B2: 4.36588  Sterimol/B3: 5.57473
  Sterimol/B4: 9.42296  Sterimol/L: 12.7014 
 
 Surface and Volume Properties
  Accessible surface: 558.804  Positive charged surface: 409.797  Negative charged surface: 137.826  Volume: 322.375
  Hydrophobic surface: 545.684  Hydrophilic surface: 13.12
 
 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


MMs02839615
PUBCHEM-ZINC01996714