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PUBCHEM-ZINC06382011

 MMsINC code: MMs03696590
Type: Neutral
Formula: C18H30N2O2
SMILES:   O(CC)c1ccccc1C(=O)NC(CCCN(CC)CC)C
InChI:   InChI=1/C18H30N2O2/c1-5-20(6-2)14-10-11-15(4)19-18(21)16-12-8-9-13-17(16)22-7-3/h8-9,12-13,15H,5-7,10-11,14H2,1-4H3,(H,19,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.45 g/mol  logS: -3.19166  SlogP: 3.3256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172048  Sterimol/B1: 3.05896  Sterimol/B2: 3.58162  Sterimol/B3: 6.62851
  Sterimol/B4: 7.36596  Sterimol/L: 16.1251 
 
 Surface and Volume Properties
  Accessible surface: 640.142  Positive charged surface: 465.445  Negative charged surface: 174.697  Volume: 336.625
  Hydrophobic surface: 526.019  Hydrophilic surface: 114.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03696591
PUBCHEM-ZINC06382011