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IBS-ZINC06662750

 MMsINC code: MMs01963142
Type: Neutral
Formula: C22H29N5O3
SMILES:   O(C)c1ccc(cc1)CCC(=O)NCC(=O)N1CCC2(NCCc3[nH]cnc23)CC1
InChI:   InChI=1/C22H29N5O3/c1-30-17-5-2-16(3-6-17)4-7-19(28)23-14-20(29)27-12-9-22(10-13-27)21-18(8-11-26-22)24-15-25-21/h2-3,5-6,15,26H,4,7-14H2,1H3,(H,23,28)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -2.77251  SlogP: 1.44214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326248  Sterimol/B1: 3.87473  Sterimol/B2: 4.00886  Sterimol/B3: 4.02314
  Sterimol/B4: 5.52949  Sterimol/L: 23.2382 
 
 Surface and Volume Properties
  Accessible surface: 723.122  Positive charged surface: 563.054  Negative charged surface: 160.069  Volume: 394.375
  Hydrophobic surface: 575.329  Hydrophilic surface: 147.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules


MMs01963143
IBS-ZINC06662750