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IBS-ZINC02407200

 MMsINC code: MMs01853987
Type: Neutral
Formula: C21H29N5O3
SMILES:   O(C(C)C)CCCNC(=O)c1c2nc3c(nc2n(CCCOC)c1N)cccc3
InChI:   InChI=1/C21H29N5O3/c1-14(2)29-13-6-10-23-21(27)17-18-20(26(19(17)22)11-7-12-28-3)25-16-9-5-4-8-15(16)24-18/h4-5,8-9,14H,6-7,10-13,22H2,1-3H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -4.06792  SlogP: 3.0145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613164  Sterimol/B1: 2.80319  Sterimol/B2: 4.81255  Sterimol/B3: 5.98949
  Sterimol/B4: 10.0476  Sterimol/L: 19.6386 
 
 Surface and Volume Properties
  Accessible surface: 759.836  Positive charged surface: 555.788  Negative charged surface: 204.048  Volume: 396.625
  Hydrophobic surface: 576.599  Hydrophilic surface: 183.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.