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PUBCHEM-ZINC02965303

 MMsINC code: MMs02968521
Type: Neutral
Formula: C21H28N4O2
SMILES:   O=C1N(N=C(C=C1)c1ccc(cc1)C)CC(=O)NCCN1CCCCC1C
InChI:   InChI=1/C21H28N4O2/c1-16-6-8-18(9-7-16)19-10-11-21(27)25(23-19)15-20(26)22-12-14-24-13-4-3-5-17(24)2/h6-11,17H,3-5,12-15H2,1-2H3,(H,22,26)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=101.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -4.24346  SlogP: 2.08812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519589  Sterimol/B1: 2.17173  Sterimol/B2: 3.60588  Sterimol/B3: 4.35963
  Sterimol/B4: 9.09437  Sterimol/L: 19.8346 
 
 Surface and Volume Properties
  Accessible surface: 687.101  Positive charged surface: 466.673  Negative charged surface: 220.427  Volume: 374.875
  Hydrophobic surface: 569.948  Hydrophilic surface: 117.153
 
 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


MMs02968522
PUBCHEM-ZINC02965303