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CHEMDIV-ZINC06795643

 MMsINC code: MMs01025164
Type: Neutral
Formula: C21H27N5O3
SMILES:   O1CCN(CC1)CCNC(=O)C(N1N2C(=NC(=O)C=C2C)c2c1cccc2)CC
InChI:   InChI=1/C21H27N5O3/c1-3-17(21(28)22-8-9-24-10-12-29-13-11-24)26-18-7-5-4-6-16(18)20-23-19(27)14-15(2)25(20)26/h4-7,14,17H,3,8-13H2,1-2H3,(H,22,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -3.47682  SlogP: 1.1412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110442  Sterimol/B1: 2.48711  Sterimol/B2: 5.04269  Sterimol/B3: 6.67227
  Sterimol/B4: 7.35038  Sterimol/L: 17.8181 
 
 Surface and Volume Properties
  Accessible surface: 661.01  Positive charged surface: 452.557  Negative charged surface: 208.453  Volume: 382
  Hydrophobic surface: 522.572  Hydrophilic surface: 138.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01025165
CHEMDIV-ZINC06795643