MMsINC Database Search


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MMsINC code: MMs00189151

Type: Neutral
Formula: C₂₄H₂₃N₃O₃

SMILES:

O(C)c1c(OC)cc(Nc2nc(c3cc(ccc3n2)C)-c2ccccc2)cc1OC

InChI:

InChI=1/C24H23N3O3/c1-15-10-11-19-18(12-15)22(16-8-6-5-7-9-16)27-24(26-19)25-17-13-20(28-2)23(30-4)21(14-17)29-3/h5-14H,1-4H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.049 kcal/mol

Physical Properties
Molecular Weight: 401.466 g/mol	logS: -7.37672	SlogP: 5.37462	Reactive groups: 0

Topological Properties
Globularity: 0.0544514	Sterimol/B1: 2.32843	Sterimol/B2: 2.50372	Sterimol/B3: 4.77506
Sterimol/B4: 9.30274	Sterimol/L: 17.7485

Surface and Volume Properties
Accessible surface: 680.236	Positive charged surface: 484.858	Negative charged surface: 187.615	Volume: 390
Hydrophobic surface: 609.036	Hydrophilic surface: 71.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.