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NCID-ZINC04578201

 MMsINC code: MMs02391571
Type: Neutral
Formula: C15H33N3O3
SMILES:   OC(CN1CCN(CC1)CCN(CC(O)C)CC(O)C)C
InChI:   InChI=1/C15H33N3O3/c1-13(19)10-17-7-4-16(5-8-17)6-9-18(11-14(2)20)12-15(3)21/h13-15,19-21H,4-12H2,1-3H3/t13-,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=123.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.447 g/mol  logS: 0.19294  SlogP: -0.9516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794434  Sterimol/B1: 2.3553  Sterimol/B2: 4.59536  Sterimol/B3: 4.78594
  Sterimol/B4: 5.00266  Sterimol/L: 17.8243 
 
 Surface and Volume Properties
  Accessible surface: 590.208  Positive charged surface: 474.368  Negative charged surface: 115.841  Volume: 321
  Hydrophobic surface: 407.53  Hydrophilic surface: 182.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02391572
NCID-ZINC04578201