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CHEMDIV-ZINC04575588

 MMsINC code: MMs00938279
Type: Neutral
Formula: C22H26N4O3
SMILES:   OC1(N(c2ccccc2)C(=O)Nc2c1cccc2)C(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C22H26N4O3/c1-2-25-14-8-11-17(25)15-23-20(27)22(29)18-12-6-7-13-19(18)24-21(28)26(22)16-9-4-3-5-10-16/h3-7,9-10,12-13,17,29H,2,8,11,14-15H2,1H3,(H,23,27)(H,24,28)/t17-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -4.07193  SlogP: 2.7958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222245  Sterimol/B1: 2.56654  Sterimol/B2: 5.13877  Sterimol/B3: 6.03559
  Sterimol/B4: 8.61438  Sterimol/L: 13.3531 
 
 Surface and Volume Properties
  Accessible surface: 637.697  Positive charged surface: 407.423  Negative charged surface: 230.274  Volume: 378.625
  Hydrophobic surface: 507.326  Hydrophilic surface: 130.371
 
 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


MMs00938280
CHEMDIV-ZINC04575588