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NIH-ZINC06531023

 MMsINC code: MMs02539889
Type: Neutral
Formula: C27H32N4O4
SMILES:   O1c2c(cc(CC)c(O)c2CN2CCN(CC2)CCO)C(=O)C(c2nc3c(n2C)cccc3)=C1
C
InChI:   InChI=1/C27H32N4O4/c1-4-18-15-19-25(34)23(27-28-21-7-5-6-8-22(21)29(27)3)17(2)35-26(19)20(24(18)33)16-31-11-9-30(10-12-31)13-14-32/h5-8,15,32-33H,4,9-14,16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.577 g/mol  logS: -4.74035  SlogP: 3.58307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0903068  Sterimol/B1: 2.43445  Sterimol/B2: 2.79058  Sterimol/B3: 5.73042
  Sterimol/B4: 9.30206  Sterimol/L: 20.0982 
 
 Surface and Volume Properties
  Accessible surface: 770.914  Positive charged surface: 550.978  Negative charged surface: 219.936  Volume: 459.375
  Hydrophobic surface: 631.413  Hydrophilic surface: 139.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs02539890
NIH-ZINC06531023