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CHEMDIV-ZINC02370562

 MMsINC code: MMs00874623
Type: Tautomer
Formula: C26H33N3
SMILES:   N(C)(C)c1ccc(cc1)CN(Cc1ccc(N(C)C)cc1)CCc1ccccc1
InChI:   InChI=1/C26H33N3/c1-27(2)25-14-10-23(11-15-25)20-29(19-18-22-8-6-5-7-9-22)21-24-12-16-26(17-13-24)28(3)4/h5-17H,18-21H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.571 g/mol  logS: -4.70842  SlogP: 5.59627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104928  Sterimol/B1: 2.38217  Sterimol/B2: 2.90137  Sterimol/B3: 5.30184
  Sterimol/B4: 12.5607  Sterimol/L: 16.9252 
 
 Surface and Volume Properties
  Accessible surface: 729.16  Positive charged surface: 546.249  Negative charged surface: 182.911  Volume: 428.625
  Hydrophobic surface: 719.173  Hydrophilic surface: 9.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00874622
CHEMDIV-ZINC02370562