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CHEMDIV-ZINC06799754

 MMsINC code: MMs01028237
Type: Neutral
Formula: C18H27N5O2
SMILES:   O=C1N(N=Cn2c1ccc2)C(C(=O)NCCN(C)C1CCCCC1)C
InChI:   InChI=1/C18H27N5O2/c1-14(23-18(25)16-9-6-11-22(16)13-20-23)17(24)19-10-12-21(2)15-7-4-3-5-8-15/h6,9,11,13-15H,3-5,7-8,10,12H2,1-2H3,(H,19,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=86.4559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.447 g/mol  logS: -2.4231  SlogP: 1.5045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425795  Sterimol/B1: 2.11163  Sterimol/B2: 3.66266  Sterimol/B3: 4.57766
  Sterimol/B4: 6.8101  Sterimol/L: 20.3186 
 
 Surface and Volume Properties
  Accessible surface: 630.468  Positive charged surface: 456.124  Negative charged surface: 174.344  Volume: 343.5
  Hydrophobic surface: 484.234  Hydrophilic surface: 146.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01028238
CHEMDIV-ZINC06799754