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CHEMDIV-ZINC06799752

 MMsINC code: MMs01028233
Type: Neutral
Formula: C19H29N5O2
SMILES:   O=C1N(N=Cn2c1ccc2)C(C(=O)NCCCN(C)C1CCCCC1)C
InChI:   InChI=1/C19H29N5O2/c1-15(24-19(26)17-10-6-13-23(17)14-21-24)18(25)20-11-7-12-22(2)16-8-4-3-5-9-16/h6,10,13-16H,3-5,7-9,11-12H2,1-2H3,(H,20,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=78.4357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.474 g/mol  logS: -2.62487  SlogP: 1.8946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382842  Sterimol/B1: 2.14156  Sterimol/B2: 2.7394  Sterimol/B3: 4.98227
  Sterimol/B4: 6.33188  Sterimol/L: 21.2799 
 
 Surface and Volume Properties
  Accessible surface: 659.268  Positive charged surface: 480.67  Negative charged surface: 178.598  Volume: 363.125
  Hydrophobic surface: 512.374  Hydrophilic surface: 146.894
 
 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


MMs01028234
CHEMDIV-ZINC06799752