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PEAKDALE-ZINC01740978

 MMsINC code: MMs02614943
Type: Ionized
Formula: C17H30N2O2+2
SMILES:   O(C)c1cccc(OC)c1C[NH+]1CCC([NH2+]CCC)CC1
InChI:   InChI=1/C17H28N2O2/c1-4-10-18-14-8-11-19(12-9-14)13-15-16(20-2)6-5-7-17(15)21-3/h5-7,14,18H,4,8-13H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.439 g/mol  logS: -2.15661  SlogP: 0.4909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118615  Sterimol/B1: 2.56811  Sterimol/B2: 4.84204  Sterimol/B3: 5.8553
  Sterimol/B4: 6.46304  Sterimol/L: 16.3677 
 
 Surface and Volume Properties
  Accessible surface: 593.064  Positive charged surface: 508.114  Negative charged surface: 84.9501  Volume: 323.5
  Hydrophobic surface: 528.04  Hydrophilic surface: 65.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02614942
PEAKDALE-ZINC01740978