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NCID-ZINC01683244

 MMsINC code: MMs02316820
Type: Neutral
Formula: C24H30ClN3O
SMILES:   Clc1cc2nccc(Nc3cc(CN(CCCC)CCCC)c(O)cc3)c2cc1
InChI:   InChI=1/C24H30ClN3O/c1-3-5-13-28(14-6-4-2)17-18-15-20(8-10-24(18)29)27-22-11-12-26-23-16-19(25)7-9-21(22)23/h7-12,15-16,29H,3-6,13-14,17H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.977 g/mol  logS: -5.92593  SlogP: 7.006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625666  Sterimol/B1: 2.40058  Sterimol/B2: 3.03237  Sterimol/B3: 4.99376
  Sterimol/B4: 9.86089  Sterimol/L: 20.7776 
 
 Surface and Volume Properties
  Accessible surface: 737.949  Positive charged surface: 478.686  Negative charged surface: 253.981  Volume: 412
  Hydrophobic surface: 620.549  Hydrophilic surface: 117.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02316821
NCID-ZINC01683244