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CHEMBRIDGE-ZINC04958071

 MMsINC code: MMs00815746
Type: Tautomer
Formula: C19H28N2
SMILES:   N(C)(C)c1ccc(cc1)CNC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C19H28N2/c1-21(2)18-5-3-14(4-6-18)13-20-19-10-15-7-16(11-19)9-17(8-15)12-19/h3-6,15-17,20H,7-13H2,1-2H3/t15-,16+,17-,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.447 g/mol  logS: -3.87927  SlogP: 4.0774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649065  Sterimol/B1: 2.37575  Sterimol/B2: 3.67013  Sterimol/B3: 4.16193
  Sterimol/B4: 4.93144  Sterimol/L: 16.18 
 
 Surface and Volume Properties
  Accessible surface: 541.335  Positive charged surface: 438.544  Negative charged surface: 102.791  Volume: 306.75
  Hydrophobic surface: 523.797  Hydrophilic surface: 17.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00815745
CHEMBRIDGE-ZINC04958071