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IBS-ZINC05205077

 MMsINC code: MMs01929489
Type: Tautomer
Formula: C26H29N5
SMILES:   n12ncc(c1N=C(C=C2N1CCN(CC1)Cc1ccccc1)CCC)-c1ccccc1
InChI:   InChI=1/C26H29N5/c1-2-9-23-18-25(30-16-14-29(15-17-30)20-21-10-5-3-6-11-21)31-26(28-23)24(19-27-31)22-12-7-4-8-13-22/h3-8,10-13,18-19H,2,9,14-17,20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.553 g/mol  logS: -6.12125  SlogP: 5.3189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359462  Sterimol/B1: 2.14289  Sterimol/B2: 2.85592  Sterimol/B3: 3.80703
  Sterimol/B4: 10.1627  Sterimol/L: 19.0331 
 
 Surface and Volume Properties
  Accessible surface: 728.481  Positive charged surface: 514.767  Negative charged surface: 213.713  Volume: 423.375
  Hydrophobic surface: 672.519  Hydrophilic surface: 55.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01929488
IBS-ZINC05205077