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PUBCHEM-ZINC05883258

 MMsINC code: MMs03427318
Type: Ionized
Formula: C18H32N5O2+
SMILES:   O=C1N(C(C[NH+](CCC)CCC)C)C(=O)N(c2ncn(c12)CC)CC
InChI:   InChI=1/C18H31N5O2/c1-6-10-20(11-7-2)12-14(5)23-17(24)15-16(19-13-21(15)8-3)22(9-4)18(23)25/h13-14H,6-12H2,1-5H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.4596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.487 g/mol  logS: -2.60142  SlogP: 1.6649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270952  Sterimol/B1: 2.57012  Sterimol/B2: 5.21784  Sterimol/B3: 6.09541
  Sterimol/B4: 7.63122  Sterimol/L: 15.3669 
 
 Surface and Volume Properties
  Accessible surface: 632.092  Positive charged surface: 496.315  Negative charged surface: 135.777  Volume: 368.125
  Hydrophobic surface: 483.38  Hydrophilic surface: 148.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03427317
PUBCHEM-ZINC05883258