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PUBCHEM-ZINC02604893

 MMsINC code: MMs02905813
Type: Neutral
Formula: C22H21N3O3
SMILES:   o1c2c(nc(nc2NC(C(CC)C)C(O)=O)-c2ccccc2)c2c1cccc2
InChI:   InChI=1/C22H21N3O3/c1-3-13(2)17(22(26)27)23-21-19-18(15-11-7-8-12-16(15)28-19)24-20(25-21)14-9-5-4-6-10-14/h4-13,17H,3H2,1-2H3,(H,26,27)(H,23,24,25)/t13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -7.58374  SlogP: 4.9542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503473  Sterimol/B1: 2.51668  Sterimol/B2: 5.26749  Sterimol/B3: 5.58674
  Sterimol/B4: 9.15082  Sterimol/L: 16.4702 
 
 Surface and Volume Properties
  Accessible surface: 644.274  Positive charged surface: 380.742  Negative charged surface: 252.17  Volume: 358.75
  Hydrophobic surface: 491.217  Hydrophilic surface: 153.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02905814
PUBCHEM-ZINC02604893