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ASINEX-ZINC04386277

 MMsINC code: MMs00330938
Type: Neutral
Formula: C21H28N6O3
SMILES:   O(C)c1ccc(cc1)CCn1c2c(nc1N1CCN(CC1)CC)N(C)C(=O)NC2=O
InChI:   InChI=1/C21H28N6O3/c1-4-25-11-13-26(14-12-25)20-22-18-17(19(28)23-21(29)24(18)2)27(20)10-9-15-5-7-16(30-3)8-6-15/h5-8H,4,9-14H2,1-3H3,(H,23,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.494 g/mol  logS: -3.57716  SlogP: 1.84227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591549  Sterimol/B1: 2.54689  Sterimol/B2: 2.90518  Sterimol/B3: 4.42466
  Sterimol/B4: 12.6745  Sterimol/L: 17.3108 
 
 Surface and Volume Properties
  Accessible surface: 690.462  Positive charged surface: 530.857  Negative charged surface: 159.605  Volume: 394.375
  Hydrophobic surface: 522.046  Hydrophilic surface: 168.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00330939
ASINEX-ZINC04386277