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IBS-ZINC06661838

 MMsINC code: MMs01962212
Type: Neutral
Formula: C21H27N5O2
SMILES:   O=C(NCC(=O)N1CCC2(NCCc3[nH]cnc23)CC1)c1cc(cc(c1)C)C
InChI:   InChI=1/C21H27N5O2/c1-14-9-15(2)11-16(10-14)20(28)22-12-18(27)26-7-4-21(5-8-26)19-17(3-6-25-21)23-13-24-19/h9-11,13,25H,3-8,12H2,1-2H3,(H,22,28)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.48 g/mol  logS: -3.72658  SlogP: 1.73141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491528  Sterimol/B1: 1.98357  Sterimol/B2: 3.87987  Sterimol/B3: 5.28368
  Sterimol/B4: 7.08517  Sterimol/L: 19.7428 
 
 Surface and Volume Properties
  Accessible surface: 665.903  Positive charged surface: 489.586  Negative charged surface: 176.317  Volume: 371.5
  Hydrophobic surface: 537.648  Hydrophilic surface: 128.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01962213
IBS-ZINC06661838