MMsINC Database Search


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MMsINC code: MMs02716685

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C)c1ccc(OC)cc1NC(=O)c1cnn(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H21N3O3/c1-29-19-13-14-22(30-2)21(15-19)26-24(28)20-16-25-27(18-11-7-4-8-12-18)23(20)17-9-5-3-6-10-17/h3-16H,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.198 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -6.00472	SlogP: 4.8088	Reactive groups: 0

Topological Properties
Globularity: 0.0428809	Sterimol/B1: 2.23708	Sterimol/B2: 3.25411	Sterimol/B3: 4.38801
Sterimol/B4: 8.91438	Sterimol/L: 17.751

Surface and Volume Properties
Accessible surface: 671.011	Positive charged surface: 452.23	Negative charged surface: 218.781	Volume: 383.125
Hydrophobic surface: 617.085	Hydrophilic surface: 53.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.