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PUBCHEM-ZINC06846027

 MMsINC code: MMs03873622
Type: Neutral
Formula: C24H23N5O2
SMILES:   O=C1N2C(=NC=3N(C(=N)C(=CC1=3)C(=O)N1CCCCC1)c1ccc(cc1)C)C=CC=
C2
InChI:   InChI=1/C24H23N5O2/c1-16-8-10-17(11-9-16)29-21(25)18(23(30)27-12-4-2-5-13-27)15-19-22(29)26-20-7-3-6-14-28(20)24(19)31/h3,6-11,14-15,25H,2,4-5,12-13H2,1H3/b25-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.481 g/mol  logS: -5.90229  SlogP: 3.26699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597072  Sterimol/B1: 2.30368  Sterimol/B2: 3.88561  Sterimol/B3: 3.90795
  Sterimol/B4: 12.2589  Sterimol/L: 15.7556 
 
 Surface and Volume Properties
  Accessible surface: 663.906  Positive charged surface: 405.36  Negative charged surface: 258.546  Volume: 389.375
  Hydrophobic surface: 552.834  Hydrophilic surface: 111.072
 
 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: no related molecules available.