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CHEMDIV-ZINC05135776

 MMsINC code: MMs00991128
Type: Neutral
Formula: C18H27N5O2
SMILES:   O=C1N(N=Cn2c1ccc2)CC(=O)NCCCN1CC(CC(C1)C)C
InChI:   InChI=1/C18H27N5O2/c1-14-9-15(2)11-21(10-14)7-4-6-19-17(24)12-23-18(25)16-5-3-8-22(16)13-20-23/h3,5,8,13-15H,4,6-7,9-12H2,1-2H3,(H,19,24)/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=67.2275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.447 g/mol  logS: -1.98421  SlogP: 1.2195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398441  Sterimol/B1: 2.22105  Sterimol/B2: 3.17162  Sterimol/B3: 4.95325
  Sterimol/B4: 6.13773  Sterimol/L: 20.8306 
 
 Surface and Volume Properties
  Accessible surface: 644.339  Positive charged surface: 466.686  Negative charged surface: 177.653  Volume: 345.375
  Hydrophobic surface: 451.541  Hydrophilic surface: 192.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00991129
CHEMDIV-ZINC05135776