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CHEMDIV-ZINC04952198

 MMsINC code: MMs00972462
Type: Neutral
Formula: C21H28N6O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCCO)CN1CCN(CC1)Cc1ccccc1)C
InChI:   InChI=1/C21H28N6O3/c1-24-19-18(20(29)23-21(24)30)27(8-5-13-28)17(22-19)15-26-11-9-25(10-12-26)14-16-6-3-2-4-7-16/h2-4,6-7,28H,5,8-15H2,1H3,(H,23,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.494 g/mol  logS: -2.31145  SlogP: 1.6821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744329  Sterimol/B1: 2.43752  Sterimol/B2: 2.79874  Sterimol/B3: 4.85829
  Sterimol/B4: 10.7659  Sterimol/L: 16.5751 
 
 Surface and Volume Properties
  Accessible surface: 690.589  Positive charged surface: 517.892  Negative charged surface: 172.697  Volume: 392.75
  Hydrophobic surface: 497.325  Hydrophilic surface: 193.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00972463
CHEMDIV-ZINC04952198