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PUBCHEM-ZINC02008188

 MMsINC code: MMs02847542
Type: Neutral
Formula: C22H30N2
SMILES:   N(CCCN1CC(c2c1cccc2)(C)c1ccccc1)(CC)CC
InChI:   InChI=1/C22H30N2/c1-4-23(5-2)16-11-17-24-18-22(3,19-12-7-6-8-13-19)20-14-9-10-15-21(20)24/h6-10,12-15H,4-5,11,16-18H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.496 g/mol  logS: -4.09447  SlogP: 4.5445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148276  Sterimol/B1: 2.24261  Sterimol/B2: 3.86615  Sterimol/B3: 6.43104
  Sterimol/B4: 7.70636  Sterimol/L: 15.1544 
 
 Surface and Volume Properties
  Accessible surface: 629.86  Positive charged surface: 434.551  Negative charged surface: 195.309  Volume: 358.5
  Hydrophobic surface: 561.35  Hydrophilic surface: 68.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02847543
PUBCHEM-ZINC02008188