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ENAMINE-ZINC04829890

 MMsINC code: MMs01554881
Type: Neutral
Formula: C16H24N5O3+
SMILES:   O=C1N(C)C(=O)N(c2[nH+]cn(c12)CC(=O)N1C(CCCC1C)C)C
InChI:   InChI=1/C16H23N5O3/c1-10-6-5-7-11(2)21(10)12(22)8-20-9-17-14-13(20)15(23)19(4)16(24)18(14)3/h9-11H,5-8H2,1-4H3/p+1/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.4 g/mol  logS: -2.13909  SlogP: 0.9999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13359  Sterimol/B1: 2.20215  Sterimol/B2: 4.80228  Sterimol/B3: 5.35449
  Sterimol/B4: 6.57823  Sterimol/L: 14.9642 
 
 Surface and Volume Properties
  Accessible surface: 566.082  Positive charged surface: 465.179  Negative charged surface: 100.903  Volume: 322.375
  Hydrophobic surface: 401.565  Hydrophilic surface: 164.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs01554882
ENAMINE-ZINC04829890