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CHEMDIV-ZINC03670342

 MMsINC code: MMs00916531
Type: Neutral
Formula: C22H26N4O3
SMILES:   OC1(N(c2ccccc2)C(=O)Nc2c1cccc2)C(=O)NCCCN1CCCC1
InChI:   InChI=1/C22H26N4O3/c27-20(23-13-8-16-25-14-6-7-15-25)22(29)18-11-4-5-12-19(18)24-21(28)26(22)17-9-2-1-3-10-17/h1-5,9-12,29H,6-8,13-16H2,(H,23,27)(H,24,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -3.94649  SlogP: 2.7974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108684  Sterimol/B1: 2.55961  Sterimol/B2: 4.32625  Sterimol/B3: 4.35977
  Sterimol/B4: 11.7596  Sterimol/L: 15.7335 
 
 Surface and Volume Properties
  Accessible surface: 670.281  Positive charged surface: 444.837  Negative charged surface: 225.444  Volume: 382.375
  Hydrophobic surface: 555.627  Hydrophilic surface: 114.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00916532
CHEMDIV-ZINC03670342