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IBS-ZINC02334825

 MMsINC code: MMs01835584
Type: Neutral
Formula: C21H27N5O3
SMILES:   O1CCN(CC1)CCCn1c2nc3c(nc2c(C(OC(C)C)=O)c1N)cccc3
InChI:   InChI=1/C21H27N5O3/c1-14(2)29-21(27)17-18-20(24-16-7-4-3-6-15(16)23-18)26(19(17)22)9-5-8-25-10-12-28-13-11-25/h3-4,6-7,14H,5,8-13,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -4.00584  SlogP: 2.7206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932458  Sterimol/B1: 2.17415  Sterimol/B2: 3.04683  Sterimol/B3: 5.12096
  Sterimol/B4: 12.4177  Sterimol/L: 17.4158 
 
 Surface and Volume Properties
  Accessible surface: 703.647  Positive charged surface: 509.393  Negative charged surface: 194.254  Volume: 383.25
  Hydrophobic surface: 538.62  Hydrophilic surface: 165.027
 
 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


MMs01835585
IBS-ZINC02334825