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PUBCHEM-ZINC04383077

 MMsINC code: MMs03118271
Type: Neutral
Formula: C20H27N3O3
SMILES:   O=C1NC(=NC2=C1CN(CC2)CC(O)COCC)Cc1cc(ccc1)C
InChI:   InChI=1/C20H27N3O3/c1-3-26-13-16(24)11-23-8-7-18-17(12-23)20(25)22-19(21-18)10-15-6-4-5-14(2)9-15/h4-6,9,16,24H,3,7-8,10-13H2,1-2H3,(H,21,22,25)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=69.3685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -3.47424  SlogP: 1.42299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515183  Sterimol/B1: 4.07704  Sterimol/B2: 4.0818  Sterimol/B3: 4.18229
  Sterimol/B4: 5.08882  Sterimol/L: 20.5757 
 
 Surface and Volume Properties
  Accessible surface: 668.017  Positive charged surface: 495.256  Negative charged surface: 172.761  Volume: 355.25
  Hydrophobic surface: 515.362  Hydrophilic surface: 152.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03118272
PUBCHEM-ZINC04383077