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PUBCHEM-ZINC00835969

 MMsINC code: MMs02739217
Type: Neutral
Formula: C23H29N5O2
SMILES:   O=C1N(CCC)C(=O)N(c2nc([nH]c12)C(C1CC1)C1CC1)CCc1ccc(N)cc1
InChI:   InChI=1/C23H29N5O2/c1-2-12-28-22(29)19-21(26-20(25-19)18(15-5-6-15)16-7-8-16)27(23(28)30)13-11-14-3-9-17(24)10-4-14/h3-4,9-10,15-16,18H,2,5-8,11-13,24H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.518 g/mol  logS: -5.12618  SlogP: 3.93037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11059  Sterimol/B1: 2.14097  Sterimol/B2: 4.37604  Sterimol/B3: 5.28843
  Sterimol/B4: 13.6389  Sterimol/L: 16.4717 
 
 Surface and Volume Properties
  Accessible surface: 727.411  Positive charged surface: 495.108  Negative charged surface: 232.303  Volume: 406.625
  Hydrophobic surface: 488.353  Hydrophilic surface: 239.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.