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ASINEX-ZINC04968700

 MMsINC code: MMs00417778
Type: Neutral
Formula: C14H29N3O3
SMILES:   O(CCN(C(=O)CN1CCN(CC1)CC)CCOC)C
InChI:   InChI=1/C14H29N3O3/c1-4-15-5-7-16(8-6-15)13-14(18)17(9-11-19-2)10-12-20-3/h4-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.404 g/mol  logS: -0.21423  SlogP: -0.2547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105994  Sterimol/B1: 2.70139  Sterimol/B2: 5.03655  Sterimol/B3: 5.388
  Sterimol/B4: 5.84584  Sterimol/L: 15.8706 
 
 Surface and Volume Properties
  Accessible surface: 585.361  Positive charged surface: 541.109  Negative charged surface: 44.2516  Volume: 304.5
  Hydrophobic surface: 536.744  Hydrophilic surface: 48.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs00417779
ASINEX-ZINC04968700