MMsINC Database Search


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MMsINC code: MMs03589223

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(NCc1ccccc1)\C(=C/c1cc(ccc1)C)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C24H21N3O/c1-17-8-7-11-19(14-17)15-20(23-26-21-12-5-6-13-22(21)27-23)24(28)25-16-18-9-3-2-4-10-18/h2-15H,16H2,1H3,(H,25,28)(H,26,27)/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.247 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.30766	SlogP: 4.99472	Reactive groups: 0

Topological Properties
Globularity: 0.106772	Sterimol/B1: 2.1268	Sterimol/B2: 2.18004	Sterimol/B3: 5.71305
Sterimol/B4: 10.4742	Sterimol/L: 16.3935

Surface and Volume Properties
Accessible surface: 661.957	Positive charged surface: 382.185	Negative charged surface: 279.773	Volume: 371.125
Hydrophobic surface: 595.849	Hydrophilic surface: 66.108

Pharmacophoric Properties
Hydrogen bond donors: 3	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.