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PUBCHEM-ZINC00220402

 MMsINC code: MMs02641633
Type: Neutral
Formula: C18H29N3
SMILES:   N1(CCN(CC1)CC)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C18H29N3/c1-2-19-12-14-21(15-13-19)18-8-10-20(11-9-18)16-17-6-4-3-5-7-17/h3-7,18H,2,8-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.451 g/mol  logS: -2.08054  SlogP: 2.5549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057447  Sterimol/B1: 3.53309  Sterimol/B2: 3.97541  Sterimol/B3: 4.08456
  Sterimol/B4: 4.41798  Sterimol/L: 18.0035 
 
 Surface and Volume Properties
  Accessible surface: 568.636  Positive charged surface: 452.247  Negative charged surface: 116.388  Volume: 316
  Hydrophobic surface: 536.985  Hydrophilic surface: 31.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02641634
PUBCHEM-ZINC00220402