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IBS-ZINC05461537

 MMsINC code: MMs01950765
Type: Neutral
Formula: C23H29N5O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C(C(=O)c1ccccc1)CC)N1CCCCCC1)C
InChI:   InChI=1/C23H29N5O3/c1-4-17(19(29)16-12-8-7-9-13-16)28-18-20(25(2)23(31)26(3)21(18)30)24-22(28)27-14-10-5-6-11-15-27/h7-9,12-13,17H,4-6,10-11,14-15H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.517 g/mol  logS: -4.80163  SlogP: 3.8348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152022  Sterimol/B1: 2.46084  Sterimol/B2: 4.1216  Sterimol/B3: 6.45934
  Sterimol/B4: 9.27196  Sterimol/L: 14.4608 
 
 Surface and Volume Properties
  Accessible surface: 649.818  Positive charged surface: 489.428  Negative charged surface: 160.39  Volume: 403
  Hydrophobic surface: 539.284  Hydrophilic surface: 110.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.