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ANALYTICONDISCOVERY-ZINC05396688

 MMsINC code: MMs00035868
Type: Neutral
Formula: C22H25N5O2
SMILES:   O1C2C(OCC2n2nnc(c2)-c2ncccc2)C(NCCCc2ccccc2)C1
InChI:   InChI=1/C22H25N5O2/c1-2-7-16(8-3-1)9-6-12-24-19-14-28-22-20(15-29-21(19)22)27-13-18(25-26-27)17-10-4-5-11-23-17/h1-5,7-8,10-11,13,19-22,24H,6,9,12,14-15H2/t19-,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.475 g/mol  logS: -2.72207  SlogP: 2.36527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467436  Sterimol/B1: 3.02954  Sterimol/B2: 3.54933  Sterimol/B3: 4.16597
  Sterimol/B4: 7.76533  Sterimol/L: 20.9032 
 
 Surface and Volume Properties
  Accessible surface: 706.136  Positive charged surface: 467.046  Negative charged surface: 239.09  Volume: 381
  Hydrophobic surface: 597.377  Hydrophilic surface: 108.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00035869
ANALYTICONDISCOVERY-ZINC05396688