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ANALYTICONDISCOVERY-ZINC08300152

 MMsINC code: MMs00041469
Type: Neutral
Formula: C24H34N6O
SMILES:   O=C(N(CC=C)C)C1C2CC(N(C1)CC2)Cn1nnc(c1)CN(Cc1ccccc1)C
InChI:   InChI=1/C24H34N6O/c1-4-11-28(3)24(31)23-18-29-12-10-20(23)13-22(29)17-30-16-21(25-26-30)15-27(2)14-19-8-6-5-7-9-19/h4-9,16,20,22-23H,1,10-15,17-18H2,2-3H3/t20-,22+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.577 g/mol  logS: -2.02219  SlogP: 3.0641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071238  Sterimol/B1: 2.00738  Sterimol/B2: 4.76402  Sterimol/B3: 5.91006
  Sterimol/B4: 7.41897  Sterimol/L: 18.8058 
 
 Surface and Volume Properties
  Accessible surface: 735.165  Positive charged surface: 527.22  Negative charged surface: 207.946  Volume: 431.5
  Hydrophobic surface: 604.071  Hydrophilic surface: 131.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00041470
ANALYTICONDISCOVERY-ZINC08300152