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CHEMDIV-ZINC04111613

 MMsINC code: MMs00927237
Type: Neutral
Formula: C22H31N5O2
SMILES:   O=C1N(N=C(C=C1)c1ccccc1)CC(=O)NCCCN1CCN(CC1)CCC
InChI:   InChI=1/C22H31N5O2/c1-2-12-25-14-16-26(17-15-25)13-6-11-23-21(28)18-27-22(29)10-9-20(24-27)19-7-4-3-5-8-19/h3-5,7-10H,2,6,11-18H2,1H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=116.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.523 g/mol  logS: -3.46566  SlogP: 1.323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296974  Sterimol/B1: 2.78335  Sterimol/B2: 3.91483  Sterimol/B3: 4.88473
  Sterimol/B4: 7.16943  Sterimol/L: 23.2966 
 
 Surface and Volume Properties
  Accessible surface: 747.105  Positive charged surface: 540.969  Negative charged surface: 206.136  Volume: 405.375
  Hydrophobic surface: 619.972  Hydrophilic surface: 127.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00927238
CHEMDIV-ZINC04111613