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ENAMINE-ZINC02635081

 MMsINC code: MMs01265014
Type: Neutral
Formula: C22H29N3O
SMILES:   O=C(NC1CCCc2c1cccc2)CNCC(N(C)C)c1ccccc1
InChI:   InChI=1/C22H29N3O/c1-25(2)21(18-10-4-3-5-11-18)15-23-16-22(26)24-20-14-8-12-17-9-6-7-13-19(17)20/h3-7,9-11,13,20-21,23H,8,12,14-16H2,1-2H3,(H,24,26)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.494 g/mol  logS: -3.8646  SlogP: 3.26367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573918  Sterimol/B1: 3.54736  Sterimol/B2: 4.16434  Sterimol/B3: 4.67352
  Sterimol/B4: 6.42435  Sterimol/L: 18.6814 
 
 Surface and Volume Properties
  Accessible surface: 652.213  Positive charged surface: 467.794  Negative charged surface: 184.419  Volume: 370.375
  Hydrophobic surface: 603.796  Hydrophilic surface: 48.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01265015
ENAMINE-ZINC02635081