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CHEMDIV-ZINC06737854

 MMsINC code: MMs01006109
Type: Neutral
Formula: C22H24N4O3
SMILES:   O1CCN(CC1)CCNc1c2c3c(noc3-c3c(cccc3)C2=O)c(N(C)C)c1
InChI:   InChI=1/C22H24N4O3/c1-25(2)17-13-16(23-7-8-26-9-11-28-12-10-26)18-19-20(17)24-29-22(19)15-6-4-3-5-14(15)21(18)27/h3-6,13,23H,7-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=220.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -4.61364  SlogP: 2.8493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418525  Sterimol/B1: 2.40593  Sterimol/B2: 2.55435  Sterimol/B3: 4.73849
  Sterimol/B4: 10.0267  Sterimol/L: 17.7775 
 
 Surface and Volume Properties
  Accessible surface: 661.161  Positive charged surface: 497.438  Negative charged surface: 158.187  Volume: 371.625
  Hydrophobic surface: 570.903  Hydrophilic surface: 90.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01006110
CHEMDIV-ZINC06737854