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ENAMINE-ZINC00045135

 MMsINC code: MMs01222460
Type: Neutral
Formula: C21H28N3+
SMILES:   [NH+]1(CCN(\N=C\c2ccc(cc2)C(C)C)CC1)Cc1ccccc1
InChI:   InChI=1/C21H27N3/c1-18(2)21-10-8-19(9-11-21)16-22-24-14-12-23(13-15-24)17-20-6-4-3-5-7-20/h3-11,16,18H,12-15,17H2,1-2H3/p+1/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.476 g/mol  logS: -4.55323  SlogP: 2.811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450055  Sterimol/B1: 2.5487  Sterimol/B2: 2.9445  Sterimol/B3: 4.36345
  Sterimol/B4: 5.68364  Sterimol/L: 20.3658 
 
 Surface and Volume Properties
  Accessible surface: 659.409  Positive charged surface: 479.121  Negative charged surface: 180.288  Volume: 356.625
  Hydrophobic surface: 586.062  Hydrophilic surface: 73.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01222461
ENAMINE-ZINC00045135