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PUBCHEM-ZINC02040844

 MMsINC code: MMs02862899
Type: Neutral
Formula: C20H27N5O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCN(CC)CC)C(O)c1ccccc1)C
InChI:   InChI=1/C20H27N5O3/c1-5-24(6-2)12-13-25-15-17(22(3)20(28)23(4)19(15)27)21-18(25)16(26)14-10-8-7-9-11-14/h7-11,16,26H,5-6,12-13H2,1-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.468 g/mol  logS: -2.61138  SlogP: 2.3103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140591  Sterimol/B1: 3.65765  Sterimol/B2: 4.74102  Sterimol/B3: 5.36114
  Sterimol/B4: 8.45838  Sterimol/L: 13.7057 
 
 Surface and Volume Properties
  Accessible surface: 652.726  Positive charged surface: 466.447  Negative charged surface: 186.279  Volume: 377.75
  Hydrophobic surface: 496.822  Hydrophilic surface: 155.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02862900
PUBCHEM-ZINC02040844