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NCID-ZINC05103291

 MMsINC code: MMs02439723
Type: Neutral
Formula: C22H29N7O3
SMILES:   O(C)c1ccc(cc1)CC(N)C(=O)NC1CCC(n2c3ncnc(N(C)C)c3nc2)C1O
InChI:   InChI=1/C22H29N7O3/c1-28(2)20-18-21(25-11-24-20)29(12-26-18)17-9-8-16(19(17)30)27-22(31)15(23)10-13-4-6-14(32-3)7-5-13/h4-7,11-12,15-17,19,30H,8-10,23H2,1-3H3,(H,27,31)/t15-,16-,17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.52 g/mol  logS: -3.69814  SlogP: 0.74697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301096  Sterimol/B1: 2.6598  Sterimol/B2: 3.04545  Sterimol/B3: 4.39195
  Sterimol/B4: 7.09579  Sterimol/L: 23.529 
 
 Surface and Volume Properties
  Accessible surface: 749.522  Positive charged surface: 595.969  Negative charged surface: 153.552  Volume: 418.5
  Hydrophobic surface: 554.353  Hydrophilic surface: 195.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02439724
NCID-ZINC05103291