MMsINC Database Search


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MMsINC code: MMs02723992

Type: Neutral
Formula: C₂₆H₂₃N₃O₂

SMILES:

O=C(N)c1ccccc1NC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C26H23N3O2/c1-16(2)17-11-13-18(14-12-17)24-15-21(19-7-3-5-9-22(19)28-24)26(31)29-23-10-6-4-8-20(23)25(27)30/h3-16H,1-2H3,(H2,27,30)(H,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.407 kcal/mol

Physical Properties
Molecular Weight: 409.489 g/mol	logS: -8.09507	SlogP: 5.3764	Reactive groups: 0

Topological Properties
Globularity: 0.0411085	Sterimol/B1: 2.28137	Sterimol/B2: 4.61242	Sterimol/B3: 4.9214
Sterimol/B4: 9.96829	Sterimol/L: 17.3246

Surface and Volume Properties
Accessible surface: 688.405	Positive charged surface: 403.202	Negative charged surface: 274.815	Volume: 401.625
Hydrophobic surface: 521.381	Hydrophilic surface: 167.024

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.