MMsINC Database Search


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MMsINC code: MMs00514118

Type: Neutral
Formula: C₂₅H₁₉N₃O₃

SMILES:

O=C1c2c3C(=CC(=O)N(c3ccc2Nc2ccc(NC(=O)C)cc2)C)c2c1cccc2

InChI:

InChI=1/C25H19N3O3/c1-14(29)26-15-7-9-16(10-8-15)27-20-11-12-21-23-19(13-22(30)28(21)2)17-5-3-4-6-18(17)25(31)24(20)23/h3-13,27H,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.529 kcal/mol

Physical Properties
Molecular Weight: 409.445 g/mol	logS: -6.14377	SlogP: 4.15839	Reactive groups: 0

Topological Properties
Globularity: 0.0966289	Sterimol/B1: 2.42654	Sterimol/B2: 5.653	Sterimol/B3: 5.83673
Sterimol/B4: 6.63633	Sterimol/L: 17.3427

Surface and Volume Properties
Accessible surface: 649.652	Positive charged surface: 398.643	Negative charged surface: 251.009	Volume: 380.75
Hydrophobic surface: 523.44	Hydrophilic surface: 126.212

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.