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ENAMINE-ZINC06937454

 MMsINC code: MMs01713851
Type: Ionized
Formula: C16H27N2O+
SMILES:   O=C(N(CC)CC)CC([NH2+]Cc1ccc(cc1)C)C
InChI:   InChI=1/C16H26N2O/c1-5-18(6-2)16(19)11-14(4)17-12-15-9-7-13(3)8-10-15/h7-10,14,17H,5-6,11-12H2,1-4H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.405 g/mol  logS: -2.50504  SlogP: 1.97182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655833  Sterimol/B1: 2.40708  Sterimol/B2: 2.5142  Sterimol/B3: 4.1551
  Sterimol/B4: 8.82708  Sterimol/L: 16.1604 
 
 Surface and Volume Properties
  Accessible surface: 563.383  Positive charged surface: 408.918  Negative charged surface: 154.465  Volume: 300.5
  Hydrophobic surface: 474.609  Hydrophilic surface: 88.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01713850
ENAMINE-ZINC06937454