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PUBCHEM-ZINC03622371

 MMsINC code: MMs03024655
Type: Neutral
Formula: C21H27N3O4
SMILES:   O(C)c1c(OC)cc(NC(=O)NC2CCN(C2)Cc2ccccc2)cc1OC
InChI:   InChI=1/C21H27N3O4/c1-26-18-11-17(12-19(27-2)20(18)28-3)23-21(25)22-16-9-10-24(14-16)13-15-7-5-4-6-8-15/h4-8,11-12,16H,9-10,13-14H2,1-3H3,(H2,22,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -3.59573  SlogP: 3.3748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349552  Sterimol/B1: 2.46383  Sterimol/B2: 3.61896  Sterimol/B3: 3.73011
  Sterimol/B4: 9.21844  Sterimol/L: 21.2902 
 
 Surface and Volume Properties
  Accessible surface: 694.273  Positive charged surface: 555.587  Negative charged surface: 138.686  Volume: 378.625
  Hydrophobic surface: 612.368  Hydrophilic surface: 81.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03024656
PUBCHEM-ZINC03622371