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CHEMDIV-ZINC04916333

 MMsINC code: MMs00966387
Type: Neutral
Formula: C23H31N5O2
SMILES:   O=C1N(N=Cc2c1n(c1c2cccc1)C)CC(=O)NCCCN1CC(CC(C1)C)C
InChI:   InChI=1/C23H31N5O2/c1-16-11-17(2)14-27(13-16)10-6-9-24-21(29)15-28-23(30)22-19(12-25-28)18-7-4-5-8-20(18)26(22)3/h4-5,7-8,12,16-17H,6,9-11,13-15H2,1-3H3,(H,24,29)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -3.55341  SlogP: 2.8114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031753  Sterimol/B1: 2.36547  Sterimol/B2: 2.92581  Sterimol/B3: 4.72701
  Sterimol/B4: 6.82517  Sterimol/L: 22.4644 
 
 Surface and Volume Properties
  Accessible surface: 727.757  Positive charged surface: 534.448  Negative charged surface: 187.599  Volume: 412.5
  Hydrophobic surface: 568.208  Hydrophilic surface: 159.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00966388
CHEMDIV-ZINC04916333