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ENAMINE-ZINC03459446

 MMsINC code: MMs01456256
Type: Neutral
Formula: C21H23N3O2
SMILES:   O(C)c1ccc(cc1)C(N(C)C)CNC(=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C21H23N3O2/c1-24(2)20(16-8-11-17(26-3)12-9-16)14-22-21(25)19-13-10-15-6-4-5-7-18(15)23-19/h4-13,20H,14H2,1-3H3,(H,22,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -3.98864  SlogP: 3.3716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454683  Sterimol/B1: 2.09106  Sterimol/B2: 3.71184  Sterimol/B3: 4.27616
  Sterimol/B4: 7.64067  Sterimol/L: 20.1278 
 
 Surface and Volume Properties
  Accessible surface: 640.629  Positive charged surface: 441.702  Negative charged surface: 192.976  Volume: 349
  Hydrophobic surface: 563.477  Hydrophilic surface: 77.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01456257
ENAMINE-ZINC03459446