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PUBCHEM-ZINC06160062

 MMsINC code: MMs03571198
Type: Neutral
Formula: C22H31N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NCCCCC)N(C)C(=O)N(C)C2=O)c1ccc(cc1)C
InChI:   InChI=1/C22H31N5O4/c1-5-6-7-12-23-21-24-19-18(20(29)26(4)22(30)25(19)3)27(21)13-16(28)14-31-17-10-8-15(2)9-11-17/h8-11,16,28H,5-7,12-14H2,1-4H3,(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.521 g/mol  logS: -4.76205  SlogP: 3.14172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438325  Sterimol/B1: 2.56592  Sterimol/B2: 3.62179  Sterimol/B3: 3.97899
  Sterimol/B4: 14.0816  Sterimol/L: 19.1947 
 
 Surface and Volume Properties
  Accessible surface: 773.749  Positive charged surface: 579.601  Negative charged surface: 194.148  Volume: 416.625
  Hydrophobic surface: 619.312  Hydrophilic surface: 154.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.