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CHEMDIV-ZINC00072144

 MMsINC code: MMs00830705
Type: Neutral
Formula: C21H24N2O
SMILES:   O(C)c1ccc(cc1)C(N1CCCC1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C21H24N2O/c1-15-20(18-7-3-4-8-19(18)22-15)21(23-13-5-6-14-23)16-9-11-17(24-2)12-10-16/h3-4,7-12,21-22H,5-6,13-14H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.436 g/mol  logS: -4.23028  SlogP: 4.76562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256693  Sterimol/B1: 2.45971  Sterimol/B2: 5.09386  Sterimol/B3: 5.78287
  Sterimol/B4: 6.47312  Sterimol/L: 14.929 
 
 Surface and Volume Properties
  Accessible surface: 572.986  Positive charged surface: 402.799  Negative charged surface: 167.708  Volume: 334.375
  Hydrophobic surface: 537.401  Hydrophilic surface: 35.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00830706
CHEMDIV-ZINC00072144