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PUBCHEM-ZINC02227220

 MMsINC code: MMs02884342
Type: Neutral
Formula: C24H25N5O2
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)c1ncnc2c1n(c1c2cc(cc1)C)C
InChI:   InChI=1/C24H25N5O2/c1-16-3-5-19-18(11-16)22-23(27(19)2)24(26-14-25-22)29-9-7-28(8-10-29)13-17-4-6-20-21(12-17)31-15-30-20/h3-6,11-12,14H,7-10,13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -4.76945  SlogP: 4.10642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539006  Sterimol/B1: 3.55088  Sterimol/B2: 4.54674  Sterimol/B3: 5.28955
  Sterimol/B4: 5.4524  Sterimol/L: 21.6444 
 
 Surface and Volume Properties
  Accessible surface: 686.386  Positive charged surface: 502.355  Negative charged surface: 178.441  Volume: 399.875
  Hydrophobic surface: 552.116  Hydrophilic surface: 134.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs02884343
PUBCHEM-ZINC02227220