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NCID-ZINC01728955

 MMsINC code: MMs02352183
Type: Neutral
Formula: C23H29ClN4O
SMILES:   Clc1cc2nccc(NCCCNc3ccc(O)cc3CN(CC)CC)c2cc1
InChI:   InChI=1/C23H29ClN4O/c1-3-28(4-2)16-17-14-19(29)7-9-21(17)25-11-5-12-26-22-10-13-27-23-15-18(24)6-8-20(22)23/h6-10,13-15,25,29H,3-5,11-12,16H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.965 g/mol  logS: -4.46066  SlogP: 5.6161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256769  Sterimol/B1: 3.15225  Sterimol/B2: 3.50476  Sterimol/B3: 3.80903
  Sterimol/B4: 8.2607  Sterimol/L: 19.643 
 
 Surface and Volume Properties
  Accessible surface: 716.505  Positive charged surface: 457.686  Negative charged surface: 253.7  Volume: 410.375
  Hydrophobic surface: 580.849  Hydrophilic surface: 135.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02352184
NCID-ZINC01728955