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CHEMDIV-ZINC02353718

 MMsINC code: MMs00874305
Type: Neutral
Formula: C17H27N5O3
SMILES:   O1C(CN(CC1C)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1CCC)C
InChI:   InChI=1/C17H27N5O3/c1-6-7-22-13(10-21-8-11(2)25-12(3)9-21)18-15-14(22)16(23)20(5)17(24)19(15)4/h11-12H,6-10H2,1-5H3/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.435 g/mol  logS: -1.86648  SlogP: 2.0769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167175  Sterimol/B1: 2.09693  Sterimol/B2: 2.61217  Sterimol/B3: 6.33609
  Sterimol/B4: 9.73817  Sterimol/L: 15.7284 
 
 Surface and Volume Properties
  Accessible surface: 612.401  Positive charged surface: 479.896  Negative charged surface: 132.505  Volume: 341.125
  Hydrophobic surface: 444.586  Hydrophilic surface: 167.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs00874306
CHEMDIV-ZINC02353718