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IBS-ZINC01799595

 MMsINC code: MMs01775527
Type: Neutral
Formula: C22H30N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCCCC)N1CCN(CC1)Cc1ccccc1)C
InChI:   InChI=1/C22H30N6O2/c1-3-4-8-11-28-18-19(25(2)22(30)24-20(18)29)23-21(28)27-14-12-26(13-15-27)16-17-9-6-5-7-10-17/h5-7,9-10H,3-4,8,11-16H2,1-2H3,(H,24,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -4.69752  SlogP: 3.2279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834173  Sterimol/B1: 2.05843  Sterimol/B2: 3.96543  Sterimol/B3: 4.36236
  Sterimol/B4: 12.5449  Sterimol/L: 16.6665 
 
 Surface and Volume Properties
  Accessible surface: 716.148  Positive charged surface: 539.949  Negative charged surface: 176.2  Volume: 403.5
  Hydrophobic surface: 551.907  Hydrophilic surface: 164.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01775528
IBS-ZINC01799595