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ENAMINE-ZINC03282525

 MMsINC code: MMs01348764
Type: Neutral
Formula: C13H24N5O3+
SMILES:   O1CC[NH+](CC1)CCNC=1C(=O)NC(=O)N(CCC)C=1N
InChI:   InChI=1/C13H23N5O3/c1-2-4-18-11(14)10(12(19)16-13(18)20)15-3-5-17-6-8-21-9-7-17/h15H,2-9,14H2,1H3,(H,16,19,20)/p+1

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Potential Energy
Epot(MMFF94)=53.6621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.367 g/mol  logS: -0.87963  SlogP: -2.4193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310782  Sterimol/B1: 2.41471  Sterimol/B2: 2.85852  Sterimol/B3: 3.50927
  Sterimol/B4: 6.08298  Sterimol/L: 17.4567 
 
 Surface and Volume Properties
  Accessible surface: 549.107  Positive charged surface: 446.045  Negative charged surface: 103.062  Volume: 289.5
  Hydrophobic surface: 330.834  Hydrophilic surface: 218.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01348765
ENAMINE-ZINC03282525