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PUBCHEM-ZINC01855322

 MMsINC code: MMs02828008
Type: Neutral
Formula: C20H30N2O
SMILES:   O(CCN(CC)CC)CCn1c2CCCCc2c2c1cccc2
InChI:   InChI=1/C20H30N2O/c1-3-21(4-2)13-15-23-16-14-22-19-11-7-5-9-17(19)18-10-6-8-12-20(18)22/h5,7,9,11H,3-4,6,8,10,12-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.473 g/mol  logS: -3.35255  SlogP: 4.14484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646601  Sterimol/B1: 3.22627  Sterimol/B2: 4.16242  Sterimol/B3: 4.19822
  Sterimol/B4: 7.42497  Sterimol/L: 15.494 
 
 Surface and Volume Properties
  Accessible surface: 622.099  Positive charged surface: 476.586  Negative charged surface: 140.645  Volume: 347.75
  Hydrophobic surface: 573.126  Hydrophilic surface: 48.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02828009
PUBCHEM-ZINC01855322