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PUBCHEM-ZINC03622600

 MMsINC code: MMs03024741
Type: Neutral
Formula: C19H30N2O
SMILES:   O=C(NC(C1CCCCC1)c1ccccc1)C(NCCC)C
InChI:   InChI=1/C19H30N2O/c1-3-14-20-15(2)19(22)21-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4,6-7,10-11,15,17-18,20H,3,5,8-9,12-14H2,1-2H3,(H,21,22)/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.462 g/mol  logS: -4.32851  SlogP: 3.9078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704154  Sterimol/B1: 3.36714  Sterimol/B2: 3.90955  Sterimol/B3: 5.79592
  Sterimol/B4: 5.91679  Sterimol/L: 16.0817 
 
 Surface and Volume Properties
  Accessible surface: 599.805  Positive charged surface: 428.67  Negative charged surface: 171.135  Volume: 332.75
  Hydrophobic surface: 523.713  Hydrophilic surface: 76.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03024742
PUBCHEM-ZINC03622600