MMsINC Database Search


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MMsINC code: MMs01071488

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O=C1N(N(c2ncccc12)CC(=O)Nc1cc(cc(c1)C)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C24H24N4O2/c1-15-10-16(2)12-19(11-15)26-22(29)14-27-23-21(6-5-9-25-23)24(30)28(27)20-8-7-17(3)18(4)13-20/h5-13H,14H2,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.768 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -6.14534	SlogP: 4.33578	Reactive groups: 0

Topological Properties
Globularity: 0.19396	Sterimol/B1: 2.08674	Sterimol/B2: 3.34135	Sterimol/B3: 5.9684
Sterimol/B4: 12.3294	Sterimol/L: 15.1895

Surface and Volume Properties
Accessible surface: 698.232	Positive charged surface: 440.999	Negative charged surface: 257.233	Volume: 393
Hydrophobic surface: 607.603	Hydrophilic surface: 90.629

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.