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IBS-ZINC02301439

 MMsINC code: MMs01827585
Type: Neutral
Formula: C25H30N4O2
SMILES:   O(C)c1cc(N2CCN(CC2C)CC(=O)N2CCc3[nH]c4c(c3C2)cccc4)ccc1
InChI:   InChI=1/C25H30N4O2/c1-18-15-27(12-13-29(18)19-6-5-7-20(14-19)31-2)17-25(30)28-11-10-24-22(16-28)21-8-3-4-9-23(21)26-24/h3-9,14,18,26H,10-13,15-17H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -4.19778  SlogP: 3.53827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449313  Sterimol/B1: 2.29216  Sterimol/B2: 2.40141  Sterimol/B3: 4.98317
  Sterimol/B4: 7.67034  Sterimol/L: 20.964 
 
 Surface and Volume Properties
  Accessible surface: 715.328  Positive charged surface: 526.407  Negative charged surface: 183.791  Volume: 417.5
  Hydrophobic surface: 620.775  Hydrophilic surface: 94.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01827586
IBS-ZINC02301439