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IFLAB-ZINC04554382

 MMsINC code: MMs02059121
Type: Neutral
Formula: C21H32N4O5
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)NCCN(CC)CC)c1cc2OCOc2cc1
InChI:   InChI=1/C21H32N4O5/c1-3-24(4-2)8-7-22-20(26)21(27)23-14-17(25-9-11-28-12-10-25)16-5-6-18-19(13-16)30-15-29-18/h5-6,13,17H,3-4,7-12,14-15H2,1-2H3,(H,22,26)(H,23,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.51 g/mol  logS: -2.40036  SlogP: 0.4583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525601  Sterimol/B1: 2.17114  Sterimol/B2: 5.06571  Sterimol/B3: 5.55659
  Sterimol/B4: 6.60638  Sterimol/L: 21.1331 
 
 Surface and Volume Properties
  Accessible surface: 726.38  Positive charged surface: 554.037  Negative charged surface: 172.343  Volume: 403.375
  Hydrophobic surface: 518.344  Hydrophilic surface: 208.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs02059122
IFLAB-ZINC04554382