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NCID-ZINC01724328

 MMsINC code: MMs02348329
Type: Neutral
Formula: C22H23N5O2
SMILES:   O=C(Nc1ccc(cc1)CN)c1ccc(cc1N)C(=O)Nc1ccc(cc1)CN
InChI:   InChI=1/C22H23N5O2/c23-12-14-1-6-17(7-2-14)26-21(28)16-5-10-19(20(25)11-16)22(29)27-18-8-3-15(13-24)4-9-18/h1-11H,12-13,23-25H2,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.459 g/mol  logS: -4.37558  SlogP: 3.2236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120462  Sterimol/B1: 2.34079  Sterimol/B2: 2.35232  Sterimol/B3: 3.79131
  Sterimol/B4: 6.76641  Sterimol/L: 23.9867 
 
 Surface and Volume Properties
  Accessible surface: 691.868  Positive charged surface: 457.607  Negative charged surface: 234.261  Volume: 373.5
  Hydrophobic surface: 433.089  Hydrophilic surface: 258.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02348330
NCID-ZINC01724328