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IBS-ZINC06427792

 MMsINC code: MMs01957454
Type: Tautomer
Formula: C24H26N4O3
SMILES:   O=C1C(C(=O)c2n3c(nc2C)C=CC=C3)C(N(CCN(C)C)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C24H26N4O3/c1-15-8-10-17(11-9-15)21-19(23(30)24(31)28(21)14-13-26(3)4)22(29)20-16(2)25-18-7-5-6-12-27(18)20/h5-12,19,21H,13-14H2,1-4H3/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -3.8299  SlogP: 2.60604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827993  Sterimol/B1: 2.17408  Sterimol/B2: 2.73742  Sterimol/B3: 4.95537
  Sterimol/B4: 9.23787  Sterimol/L: 17.639 
 
 Surface and Volume Properties
  Accessible surface: 668.714  Positive charged surface: 430.467  Negative charged surface: 238.247  Volume: 407.5
  Hydrophobic surface: 554.572  Hydrophilic surface: 114.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01957453
IBS-ZINC06427792