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COMGENEX-ZINC04720403

 MMsINC code: MMs01155536
Type: Neutral
Formula: C21H29N3O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)CC(O)CCCC)Cc1cc(ccc1)C
InChI:   InChI=1/C21H29N3O2/c1-3-4-8-17(25)13-24-10-9-19-18(14-24)21(26)23-20(22-19)12-16-7-5-6-15(2)11-16/h5-7,11,17,25H,3-4,8-10,12-14H2,1-2H3,(H,22,23,26)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=54.8878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -4.56381  SlogP: 2.57669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054653  Sterimol/B1: 3.18734  Sterimol/B2: 3.88732  Sterimol/B3: 4.49566
  Sterimol/B4: 8.07073  Sterimol/L: 19.545 
 
 Surface and Volume Properties
  Accessible surface: 672.309  Positive charged surface: 499.001  Negative charged surface: 173.308  Volume: 368.375
  Hydrophobic surface: 533.69  Hydrophilic surface: 138.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01155537
COMGENEX-ZINC04720403