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CHEMBLOCK-ZINC04619454

 MMsINC code: MMs00562754
Type: Ionized
Formula: C15H22N3O2+
SMILES:   O=C1N(CCN2CC[NH2+]CC2)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C15H21N3O2/c19-14-12-10-1-2-11(9-10)13(12)15(20)18(14)8-7-17-5-3-16-4-6-17/h1-2,10-13,16H,3-9H2/p+1/t10-,11+,12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -0.32719  SlogP: -1.3275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064292  Sterimol/B1: 2.51003  Sterimol/B2: 3.67166  Sterimol/B3: 3.82056
  Sterimol/B4: 4.95025  Sterimol/L: 15.436 
 
 Surface and Volume Properties
  Accessible surface: 515.791  Positive charged surface: 407.182  Negative charged surface: 108.609  Volume: 270.25
  Hydrophobic surface: 350.309  Hydrophilic surface: 165.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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MMs00562753
CHEMBLOCK-ZINC04619454