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ANALYTICONDISCOVERY-ZINC05433885

 MMsINC code: MMs00037761
Type: Neutral
Formula: C21H26N4O3
SMILES:   O1C2C(OCC2NC(=O)c2ccccc2)C(Nc2nc(ccn2)C(C)(C)C)C1
InChI:   InChI=1/C21H26N4O3/c1-21(2,3)16-9-10-22-20(25-16)24-15-12-28-17-14(11-27-18(15)17)23-19(26)13-7-5-4-6-8-13/h4-10,14-15,17-18H,11-12H2,1-3H3,(H,23,26)(H,22,24,25)/t14-,15-,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -4.12807  SlogP: 2.1508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314695  Sterimol/B1: 2.25364  Sterimol/B2: 4.05029  Sterimol/B3: 5.08175
  Sterimol/B4: 5.8026  Sterimol/L: 20.9455 
 
 Surface and Volume Properties
  Accessible surface: 681.082  Positive charged surface: 480.652  Negative charged surface: 200.43  Volume: 373.375
  Hydrophobic surface: 526.248  Hydrophilic surface: 154.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.