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IBS-ZINC02403436

 MMsINC code: MMs01852703
Type: Neutral
Formula: C21H27N5O2
SMILES:   O1CCCC1Cn1c2nc3c(nc2c(C(=O)NCCC(C)C)c1N)cccc3
InChI:   InChI=1/C21H27N5O2/c1-13(2)9-10-23-21(27)17-18-20(25-16-8-4-3-7-15(16)24-18)26(19(17)22)12-14-6-5-11-28-14/h3-4,7-8,13-14H,5-6,9-12,22H2,1-2H3,(H,23,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.48 g/mol  logS: -4.97912  SlogP: 3.388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836908  Sterimol/B1: 2.4431  Sterimol/B2: 4.88577  Sterimol/B3: 5.80735
  Sterimol/B4: 9.59106  Sterimol/L: 16.3997 
 
 Surface and Volume Properties
  Accessible surface: 696.697  Positive charged surface: 498.035  Negative charged surface: 198.662  Volume: 376
  Hydrophobic surface: 531.301  Hydrophilic surface: 165.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.