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CHEMDIV-ZINC06802305

 MMsINC code: MMs01029353
Type: Neutral
Formula: C24H29N5O2
SMILES:   O=C1N(N=C(c2c1cccc2)Cc1ccncc1)CC(=O)NCCN1CCCCC1C
InChI:   InChI=1/C24H29N5O2/c1-18-6-4-5-14-28(18)15-13-26-23(30)17-29-24(31)21-8-3-2-7-20(21)22(27-29)16-19-9-11-25-12-10-19/h2-3,7-12,18H,4-6,13-17H2,1H3,(H,26,30)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.529 g/mol  logS: -3.80851  SlogP: 2.47477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062104  Sterimol/B1: 3.26548  Sterimol/B2: 4.69936  Sterimol/B3: 4.77613
  Sterimol/B4: 8.2404  Sterimol/L: 18.5296 
 
 Surface and Volume Properties
  Accessible surface: 730.293  Positive charged surface: 539.317  Negative charged surface: 190.977  Volume: 416.25
  Hydrophobic surface: 610.585  Hydrophilic surface: 119.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs01029354
CHEMDIV-ZINC06802305