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CHEMDIV-ZINC02965294

 MMsINC code: MMs00899311
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C1N(N=C(C=C1)c1ccc(cc1)C)CC(=O)NCCN1C(CCCC1C)C
InChI:   InChI=1/C22H30N4O2/c1-16-7-9-19(10-8-16)20-11-12-22(28)26(24-20)15-21(27)23-13-14-25-17(2)5-4-6-18(25)3/h7-12,17-18H,4-6,13-15H2,1-3H3,(H,23,27)/t17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=116.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -4.57067  SlogP: 2.47662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040753  Sterimol/B1: 2.20243  Sterimol/B2: 3.2302  Sterimol/B3: 4.24279
  Sterimol/B4: 9.21807  Sterimol/L: 19.8444 
 
 Surface and Volume Properties
  Accessible surface: 694.829  Positive charged surface: 458.747  Negative charged surface: 236.083  Volume: 387.875
  Hydrophobic surface: 562.18  Hydrophilic surface: 132.649
 
 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


MMs00899312
CHEMDIV-ZINC02965294