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CHEMDIV-ZINC06894520

 MMsINC code: MMs01056154
Type: Neutral
Formula: C21H28N4O2
SMILES:   O=C1Nc2c(cccc2)C12N1C(CC2C(=O)N2CCN(CC2)CC)CCC1
InChI:   InChI=1/C21H28N4O2/c1-2-23-10-12-24(13-11-23)19(26)17-14-15-6-5-9-25(15)21(17)16-7-3-4-8-18(16)22-20(21)27/h3-4,7-8,15,17H,2,5-6,9-14H2,1H3,(H,22,27)/t15-,17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -2.70725  SlogP: 1.7939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197662  Sterimol/B1: 3.45454  Sterimol/B2: 4.04594  Sterimol/B3: 5.1651
  Sterimol/B4: 6.26647  Sterimol/L: 15.2479 
 
 Surface and Volume Properties
  Accessible surface: 558.509  Positive charged surface: 427.182  Negative charged surface: 131.327  Volume: 357.375
  Hydrophobic surface: 453.104  Hydrophilic surface: 105.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01056155
CHEMDIV-ZINC06894520