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IFLAB-ZINC04062887

 MMsINC code: MMs02011453
Type: Neutral
Formula: C21H28N6O2
SMILES:   O=C(NCc1ccncc1)C(=O)NCC(N1CCN(CC1)CC)c1cccnc1
InChI:   InChI=1/C21H28N6O2/c1-2-26-10-12-27(13-11-26)19(18-4-3-7-23-15-18)16-25-21(29)20(28)24-14-17-5-8-22-9-6-17/h3-9,15,19H,2,10-14,16H2,1H3,(H,24,28)(H,25,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.495 g/mol  logS: -1.22703  SlogP: 0.9497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392475  Sterimol/B1: 2.10753  Sterimol/B2: 3.18823  Sterimol/B3: 4.0695
  Sterimol/B4: 10.379  Sterimol/L: 20.0753 
 
 Surface and Volume Properties
  Accessible surface: 710.09  Positive charged surface: 547.519  Negative charged surface: 162.57  Volume: 392.75
  Hydrophobic surface: 557.474  Hydrophilic surface: 152.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02011454
IFLAB-ZINC04062887