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PUBCHEM-ZINC04425634

 MMsINC code: MMs03121059
Type: Ionized
Formula: C21H41N4O3+
SMILES:   O=C(N1CC(N(CC1)C(=O)CCCC)C)C(NC(=O)CCCCC[NH3+])C(C)C
InChI:   InChI=1/C21H40N4O3/c1-5-6-11-19(27)25-14-13-24(15-17(25)4)21(28)20(16(2)3)23-18(26)10-8-7-9-12-22/h16-17,20H,5-15,22H2,1-4H3,(H,23,26)/p+1/t17-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=44.4335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.584 g/mol  logS: -2.49684  SlogP: 1.179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609256  Sterimol/B1: 2.2115  Sterimol/B2: 3.61221  Sterimol/B3: 5.36033
  Sterimol/B4: 8.10233  Sterimol/L: 23.7907 
 
 Surface and Volume Properties
  Accessible surface: 774.292  Positive charged surface: 618.409  Negative charged surface: 155.883  Volume: 431
  Hydrophobic surface: 535.516  Hydrophilic surface: 238.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs03121058
PUBCHEM-ZINC04425634