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PUBCHEM-ZINC05332228

 MMsINC code: MMs03242217
Type: Neutral
Formula: C23H25N5O
SMILES:   OC(CN1CCN(CC1)c1ncccn1)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C23H25N5O/c29-18(16-26-12-14-27(15-13-26)23-24-10-5-11-25-23)17-28-21-8-3-1-6-19(21)20-7-2-4-9-22(20)28/h1-11,18,29H,12-17H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.487 g/mol  logS: -4.48601  SlogP: 3.034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884612  Sterimol/B1: 2.47437  Sterimol/B2: 4.18236  Sterimol/B3: 4.37602
  Sterimol/B4: 9.08421  Sterimol/L: 18.2816 
 
 Surface and Volume Properties
  Accessible surface: 669.84  Positive charged surface: 470.663  Negative charged surface: 187.551  Volume: 386.125
  Hydrophobic surface: 609.638  Hydrophilic surface: 60.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03242218
PUBCHEM-ZINC05332228