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IBS-ZINC06665298

 MMsINC code: MMs01964298
Type: Neutral
Formula: C23H28ClN5O
SMILES:   Clc1cc(NC(=O)CCC)ccc1N1CCN(CC1)Cc1nc2c(n1C)cccc2
InChI:   InChI=1/C23H28ClN5O/c1-3-6-23(30)25-17-9-10-20(18(24)15-17)29-13-11-28(12-14-29)16-22-26-19-7-4-5-8-21(19)27(22)2/h4-5,7-10,15H,3,6,11-14,16H2,1-2H3,(H,25,30)

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Potential Energy
Epot(MMFF94)=162.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.964 g/mol  logS: -4.93318  SlogP: 4.9131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052319  Sterimol/B1: 3.38255  Sterimol/B2: 3.98067  Sterimol/B3: 4.14607
  Sterimol/B4: 8.10255  Sterimol/L: 20.4058 
 
 Surface and Volume Properties
  Accessible surface: 731.141  Positive charged surface: 486.77  Negative charged surface: 244.372  Volume: 414.25
  Hydrophobic surface: 619.719  Hydrophilic surface: 111.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01964299
IBS-ZINC06665298