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NCID-ZINC01841582

 MMsINC code: MMs02370895
Type: Neutral
Formula: C24H28N4O2
SMILES:   O(C)c1ccc(cc1)C(=O)NCCN1CC2N(Cc3[nH]c4c(c3C2)cccc4)CC1
InChI:   InChI=1/C24H28N4O2/c1-30-19-8-6-17(7-9-19)24(29)25-10-11-27-12-13-28-16-23-21(14-18(28)15-27)20-4-2-3-5-22(20)26-23/h2-9,18,26H,10-16H2,1H3,(H,25,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -3.9206  SlogP: 2.91517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116229  Sterimol/B1: 2.79188  Sterimol/B2: 2.87687  Sterimol/B3: 3.38257
  Sterimol/B4: 6.82162  Sterimol/L: 23.8694 
 
 Surface and Volume Properties
  Accessible surface: 716.479  Positive charged surface: 509.591  Negative charged surface: 201.194  Volume: 399.375
  Hydrophobic surface: 622.739  Hydrophilic surface: 93.74
 
 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


MMs02370896
NCID-ZINC01841582