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ENAMINE-ZINC06607037

 MMsINC code: MMs01685228
Type: Neutral
Formula: C24H29N4O3+
SMILES:   O(C)c1ccccc1C([NH+]1CCCC1)CNC(=O)CCC=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C24H28N4O3/c1-31-21-11-5-3-9-18(21)20(28-14-6-7-15-28)16-25-23(29)13-12-22-26-19-10-4-2-8-17(19)24(30)27-22/h2-5,8-11,20H,6-7,12-16H2,1H3,(H,25,29)(H,26,27,30)/p+1/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=43.1796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -4.37202  SlogP: 1.8805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102446  Sterimol/B1: 2.54824  Sterimol/B2: 3.16477  Sterimol/B3: 5.93278
  Sterimol/B4: 8.9286  Sterimol/L: 18.6957 
 
 Surface and Volume Properties
  Accessible surface: 718.877  Positive charged surface: 523.831  Negative charged surface: 195.047  Volume: 418.625
  Hydrophobic surface: 599.229  Hydrophilic surface: 119.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs01685229
ENAMINE-ZINC06607037