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PUBCHEM-ZINC06411626

 MMsINC code: MMs03714819
Type: Neutral
Formula: C10H22N4O2
SMILES:   O=C(N)C(NCCNC(CC)C(=O)N)CC
InChI:   InChI=1/C10H22N4O2/c1-3-7(9(11)15)13-5-6-14-8(4-2)10(12)16/h7-8,13-14H,3-6H2,1-2H3,(H2,11,15)(H2,12,16)/t7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.312 g/mol  logS: -0.7395  SlogP: -1.3066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588862  Sterimol/B1: 1.97824  Sterimol/B2: 2.8517  Sterimol/B3: 4.16429
  Sterimol/B4: 5.77482  Sterimol/L: 13.9708 
 
 Surface and Volume Properties
  Accessible surface: 488.603  Positive charged surface: 351.771  Negative charged surface: 136.832  Volume: 235.25
  Hydrophobic surface: 235.023  Hydrophilic surface: 253.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03714820
PUBCHEM-ZINC06411626