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NCID-ZINC04411196

 MMsINC code: MMs02385873
Type: Neutral
Formula: C21H29NO2
SMILES:   O(C(=O)C(C1CCCC=C1)c1ccccc1)CCN1CCCC1C
InChI:   InChI=1/C21H29NO2/c1-17-9-8-14-22(17)15-16-24-21(23)20(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2,4-6,10-12,17,19-20H,3,7-9,13-16H2,1H3/t17-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -4.11707  SlogP: 4.154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137362  Sterimol/B1: 3.56663  Sterimol/B2: 4.74617  Sterimol/B3: 5.65405
  Sterimol/B4: 6.39959  Sterimol/L: 15.1494 
 
 Surface and Volume Properties
  Accessible surface: 612.787  Positive charged surface: 438.247  Negative charged surface: 174.541  Volume: 348.875
  Hydrophobic surface: 550.18  Hydrophilic surface: 62.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02385874
NCID-ZINC04411196