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CHEMDIV-ZINC04791785

 MMsINC code: MMs00956391
Type: Neutral
Formula: C21H27ClN4O2
SMILES:   Clc1cc(N2CCN(CC2)CCCNC(=O)Nc2ccc(OC)cc2)ccc1
InChI:   InChI=1/C21H27ClN4O2/c1-28-20-8-6-18(7-9-20)24-21(27)23-10-3-11-25-12-14-26(15-13-25)19-5-2-4-17(22)16-19/h2,4-9,16H,3,10-15H2,1H3,(H2,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.926 g/mol  logS: -4.18311  SlogP: 3.6824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145955  Sterimol/B1: 3.14733  Sterimol/B2: 3.82088  Sterimol/B3: 4.22183
  Sterimol/B4: 4.90149  Sterimol/L: 24.8473 
 
 Surface and Volume Properties
  Accessible surface: 719.74  Positive charged surface: 491.395  Negative charged surface: 228.344  Volume: 389.125
  Hydrophobic surface: 628.465  Hydrophilic surface: 91.275
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00956392
CHEMDIV-ZINC04791785