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ASINEX-ZINC00300063

 MMsINC code: MMs00113449
Type: Neutral
Formula: C20H33N3
SMILES:   N1(CCN(CC1)C(CC)C)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C20H33N3/c1-3-18(2)22-13-15-23(16-14-22)20-9-11-21(12-10-20)17-19-7-5-4-6-8-19/h4-8,18,20H,3,9-17H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.505 g/mol  logS: -2.60952  SlogP: 3.3335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08157  Sterimol/B1: 2.19932  Sterimol/B2: 3.60168  Sterimol/B3: 4.22578
  Sterimol/B4: 7.60832  Sterimol/L: 16.5748 
 
 Surface and Volume Properties
  Accessible surface: 613.091  Positive charged surface: 472.501  Negative charged surface: 140.59  Volume: 351.5
  Hydrophobic surface: 563.168  Hydrophilic surface: 49.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00113450
ASINEX-ZINC00300063