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PUBCHEM-ZINC03634247

 MMsINC code: MMs03028798
Type: Neutral
Formula: C21H30N2O
SMILES:   O=C(NC)C(C(C)C)(CCCN(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H30N2O/c1-16(2)21(20(24)22-3,14-9-15-23(4)5)19-13-8-11-17-10-6-7-12-18(17)19/h6-8,10-13,16H,9,14-15H2,1-5H3,(H,22,24)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=358.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.484 g/mol  logS: -4.87856  SlogP: 3.8214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287269  Sterimol/B1: 2.40961  Sterimol/B2: 4.18525  Sterimol/B3: 6.95059
  Sterimol/B4: 8.3399  Sterimol/L: 14.6388 
 
 Surface and Volume Properties
  Accessible surface: 590.916  Positive charged surface: 440.112  Negative charged surface: 144.497  Volume: 344.125
  Hydrophobic surface: 533.563  Hydrophilic surface: 57.353
 
 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


MMs03028799
PUBCHEM-ZINC03634247