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IBS-ZINC02400353

 MMsINC code: MMs01851643
Type: Neutral
Formula: C22H25N5O3
SMILES:   O(C(=O)c1[nH]c2c(ccc(c2)C)c1NC(=O)CN1CCN(CC1)c1ncccc1)C
InChI:   InChI=1/C22H25N5O3/c1-15-6-7-16-17(13-15)24-21(22(29)30-2)20(16)25-19(28)14-26-9-11-27(12-10-26)18-5-3-4-8-23-18/h3-8,13,24H,9-12,14H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.474 g/mol  logS: -3.70704  SlogP: 2.41862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618552  Sterimol/B1: 2.04141  Sterimol/B2: 3.92785  Sterimol/B3: 4.38743
  Sterimol/B4: 11.0656  Sterimol/L: 19.0181 
 
 Surface and Volume Properties
  Accessible surface: 707.169  Positive charged surface: 526.078  Negative charged surface: 176.813  Volume: 388.875
  Hydrophobic surface: 598.396  Hydrophilic surface: 108.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01851644
IBS-ZINC02400353