MMsINC Database Search


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MMsINC code: MMs00362256

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

o1c2c(nc1-c1ccc(N(C)C)cc1)cc(\N=C\c1ccc(cc1)C(OC)=O)cc2

InChI:

InChI=1/C24H21N3O3/c1-27(2)20-11-8-17(9-12-20)23-26-21-14-19(10-13-22(21)30-23)25-15-16-4-6-18(7-5-16)24(28)29-3/h4-15H,1-3H3/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.26 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -6.93443	SlogP: 5.098	Reactive groups: 0

Topological Properties
Globularity: 0.008565	Sterimol/B1: 2.7789	Sterimol/B2: 3.04223	Sterimol/B3: 4.66175
Sterimol/B4: 4.80219	Sterimol/L: 24.8968

Surface and Volume Properties
Accessible surface: 726.02	Positive charged surface: 497.634	Negative charged surface: 228.387	Volume: 387.625
Hydrophobic surface: 630.25	Hydrophilic surface: 95.77

Pharmacophoric Properties
Hydrogen bond donors: 0	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.