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CHEMDIV-ZINC04076016

 MMsINC code: MMs00924868
Type: Neutral
Formula: C23H32N4O2
SMILES:   O=C1N(N=C(C=C1)c1ccc(cc1)C)CC(=O)NCCCN1CCCCC1CC
InChI:   InChI=1/C23H32N4O2/c1-3-20-7-4-5-15-26(20)16-6-14-24-22(28)17-27-23(29)13-12-21(25-27)19-10-8-18(2)9-11-19/h8-13,20H,3-7,14-17H2,1-2H3,(H,24,28)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=99.2365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -4.647  SlogP: 2.86832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368575  Sterimol/B1: 3.17409  Sterimol/B2: 4.03658  Sterimol/B3: 4.5684
  Sterimol/B4: 7.39649  Sterimol/L: 21.1683 
 
 Surface and Volume Properties
  Accessible surface: 736.919  Positive charged surface: 507.648  Negative charged surface: 229.27  Volume: 406
  Hydrophobic surface: 619.557  Hydrophilic surface: 117.362
 
 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


MMs00924869
CHEMDIV-ZINC04076016