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CHEMDIV-ZINC06795171

 MMsINC code: MMs01025026
Type: Neutral
Formula: C22H29N5O3
SMILES:   O1CCN(CC1)CCCNC(=O)C(N1N2C(=NC(=O)C=C2C)c2c1cccc2)CC
InChI:   InChI=1/C22H29N5O3/c1-3-18(22(29)23-9-6-10-25-11-13-30-14-12-25)27-19-8-5-4-7-17(19)21-24-20(28)15-16(2)26(21)27/h4-5,7-8,15,18H,3,6,9-14H2,1-2H3,(H,23,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -3.67859  SlogP: 1.5313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799548  Sterimol/B1: 2.57048  Sterimol/B2: 4.19928  Sterimol/B3: 6.51217
  Sterimol/B4: 7.61551  Sterimol/L: 19.438 
 
 Surface and Volume Properties
  Accessible surface: 689.997  Positive charged surface: 485.151  Negative charged surface: 204.846  Volume: 398.5
  Hydrophobic surface: 550.106  Hydrophilic surface: 139.891
 
 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


MMs01025027
CHEMDIV-ZINC06795171