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COMGENEX-ZINC04753119

 MMsINC code: MMs01157657
Type: Ionized
Formula: C15H31N4O2+
SMILES:   O=C(N1CCN(CC1)C(=O)NCCCC)C([NH3+])C(CC)C
InChI:   InChI=1/C15H30N4O2/c1-4-6-7-17-15(21)19-10-8-18(9-11-19)14(20)13(16)12(3)5-2/h12-13H,4-11,16H2,1-3H3,(H,17,21)/p+1/t12-,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.439 g/mol  logS: -1.6709  SlogP: 0.2969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522464  Sterimol/B1: 3.01487  Sterimol/B2: 4.04889  Sterimol/B3: 4.70383
  Sterimol/B4: 4.82509  Sterimol/L: 18.8371 
 
 Surface and Volume Properties
  Accessible surface: 608.49  Positive charged surface: 491.147  Negative charged surface: 117.343  Volume: 322.25
  Hydrophobic surface: 429.66  Hydrophilic surface: 178.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01157656
COMGENEX-ZINC04753119