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IBS-ZINC02265529

 MMsINC code: MMs01818825
Type: Neutral
Formula: C21H27N5O3
SMILES:   O1CCCC1Cn1c2nc3c(nc2c(C(=O)NCCCOCC)c1N)cccc3
InChI:   InChI=1/C21H27N5O3/c1-2-28-11-6-10-23-21(27)17-18-20(25-16-9-4-3-8-15(16)24-18)26(19(17)22)13-14-7-5-12-29-14/h3-4,8-9,14H,2,5-7,10-13,22H2,1H3,(H,23,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -4.09132  SlogP: 2.7685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788288  Sterimol/B1: 2.29009  Sterimol/B2: 5.99401  Sterimol/B3: 6.33566
  Sterimol/B4: 8.74893  Sterimol/L: 18.3755 
 
 Surface and Volume Properties
  Accessible surface: 735.842  Positive charged surface: 544.761  Negative charged surface: 191.08  Volume: 386.25
  Hydrophobic surface: 580.048  Hydrophilic surface: 155.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.