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ANALYTICONDISCOVERY-ZINC05396699

 MMsINC code: MMs00035871
Type: Neutral
Formula: C20H30N6O2
SMILES:   O1C2C(OCC2n2nnc(c2)CN(C)C)C(NCc2ccc(N(C)C)cc2)C1
InChI:   InChI=1/C20H30N6O2/c1-24(2)10-15-11-26(23-22-15)18-13-28-19-17(12-27-20(18)19)21-9-14-5-7-16(8-6-14)25(3)4/h5-8,11,17-21H,9-10,12-13H2,1-4H3/t17-,18-,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=114.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.5 g/mol  logS: -1.30477  SlogP: 1.5311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048721  Sterimol/B1: 3.39608  Sterimol/B2: 4.16439  Sterimol/B3: 4.24326
  Sterimol/B4: 6.51391  Sterimol/L: 20.59 
 
 Surface and Volume Properties
  Accessible surface: 704.667  Positive charged surface: 570.976  Negative charged surface: 133.692  Volume: 384.625
  Hydrophobic surface: 599.898  Hydrophilic surface: 104.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00035872
ANALYTICONDISCOVERY-ZINC05396699