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ENAMINE-ZINC03295805

 MMsINC code: MMs01355761
Type: Neutral
Formula: C21H27N3O
SMILES:   O=C(N1CCCc2c1cccc2)CNCC(N(C)C)c1ccccc1
InChI:   InChI=1/C21H27N3O/c1-23(2)20(18-9-4-3-5-10-18)15-22-16-21(25)24-14-8-12-17-11-6-7-13-19(17)24/h3-7,9-11,13,20,22H,8,12,14-16H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.467 g/mol  logS: -3.29935  SlogP: 2.95377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610559  Sterimol/B1: 2.29934  Sterimol/B2: 4.00244  Sterimol/B3: 5.78232
  Sterimol/B4: 6.03803  Sterimol/L: 18.2022 
 
 Surface and Volume Properties
  Accessible surface: 626.114  Positive charged surface: 439.85  Negative charged surface: 186.264  Volume: 351.625
  Hydrophobic surface: 595.116  Hydrophilic surface: 30.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01355762
ENAMINE-ZINC03295805