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NCID-ZINC04411196

 MMsINC code: MMs02385874
Type: Ionized
Formula: C21H30NO2+
SMILES:   O(C(=O)C(C1CCCC=C1)c1ccccc1)CC[NH+]1CCCC1C
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/p+1/t17-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.476 g/mol  logS: -4.09268  SlogP: 2.7369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137305  Sterimol/B1: 4.14157  Sterimol/B2: 4.42583  Sterimol/B3: 6.09759
  Sterimol/B4: 6.32081  Sterimol/L: 15.5273 
 
 Surface and Volume Properties
  Accessible surface: 623.945  Positive charged surface: 459.78  Negative charged surface: 164.165  Volume: 355.75
  Hydrophobic surface: 544.967  Hydrophilic surface: 78.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02385873
NCID-ZINC04411196