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NCID-ZINC01653507

 MMsINC code: MMs02292498
Type: Neutral
Formula: C24H27ClN4O3
SMILES:   ClCC1c2c3c([nH]cc3C)c(O)cc2N(C1)C(=O)\C=C\c1n(cc(NC(=O)CCC)c
1)C
InChI:   InChI=1/C24H27ClN4O3/c1-4-5-20(31)27-16-8-17(28(3)13-16)6-7-21(32)29-12-15(10-25)23-18(29)9-19(30)24-22(23)14(2)11-26-24/h6-9,11,13,15,26,30H,4-5,10,12H2,1-3H3,(H,27,31)/b7-6+/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=79.7399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.958 g/mol  logS: -4.08342  SlogP: 5.00062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0152647  Sterimol/B1: 2.42931  Sterimol/B2: 2.48987  Sterimol/B3: 3.75423
  Sterimol/B4: 11.07  Sterimol/L: 18.9505 
 
 Surface and Volume Properties
  Accessible surface: 757.702  Positive charged surface: 471.593  Negative charged surface: 280.822  Volume: 427.5
  Hydrophobic surface: 483.091  Hydrophilic surface: 274.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.