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CHEMBRIDGE-ZINC04703418

 MMsINC code: MMs00778795
Type: Ionized
Formula: C15H30N3O+
SMILES:   O=C(N1CCC([NH+]2CCN(CC2)C)CC1)CC(C)C
InChI:   InChI=1/C15H29N3O/c1-13(2)12-15(19)18-6-4-14(5-7-18)17-10-8-16(3)9-11-17/h13-14H,4-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.425 g/mol  logS: -1.3693  SlogP: -0.1462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556848  Sterimol/B1: 2.16888  Sterimol/B2: 2.49377  Sterimol/B3: 4.62493
  Sterimol/B4: 6.10606  Sterimol/L: 17.405 
 
 Surface and Volume Properties
  Accessible surface: 546.182  Positive charged surface: 476.728  Negative charged surface: 69.4542  Volume: 297.5
  Hydrophobic surface: 463.491  Hydrophilic surface: 82.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00778794
CHEMBRIDGE-ZINC04703418