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PUBCHEM-ZINC02033660

 MMsINC code: MMs02860109
Type: Ionized
Formula: C17H31N4O+
SMILES:   O=C(NC(CCC[NH+](CC)CC)C)c1ccc(nc1)N(C)C
InChI:   InChI=1/C17H30N4O/c1-6-21(7-2)12-8-9-14(3)19-17(22)15-10-11-16(18-13-15)20(4)5/h10-11,13-14H,6-9,12H2,1-5H3,(H,19,22)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.462 g/mol  logS: -1.77021  SlogP: 0.9708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910605  Sterimol/B1: 2.13997  Sterimol/B2: 3.60089  Sterimol/B3: 4.29192
  Sterimol/B4: 9.97421  Sterimol/L: 17.185 
 
 Surface and Volume Properties
  Accessible surface: 631.424  Positive charged surface: 513.324  Negative charged surface: 118.1  Volume: 341.625
  Hydrophobic surface: 510.871  Hydrophilic surface: 120.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02860108
PUBCHEM-ZINC02033660