MMsINC Database Search


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MMsINC code: MMs00688557

Type: Neutral
Formula: C₂₄H₁₇N₃O₃

SMILES:

O=C1N(C(=Nc2c1cccc2)CN1C(=O)c2c(cccc2)C1=O)c1cc(ccc1)C

InChI:

InChI=1/C24H17N3O3/c1-15-7-6-8-16(13-15)27-21(25-20-12-5-4-11-19(20)24(27)30)14-26-22(28)17-9-2-3-10-18(17)23(26)29/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3641 kcal/mol

Physical Properties
Molecular Weight: 395.418 g/mol	logS: -6.72743	SlogP: 3.98162	Reactive groups: 0

Topological Properties
Globularity: 0.133379	Sterimol/B1: 2.30767	Sterimol/B2: 2.503	Sterimol/B3: 6.05735
Sterimol/B4: 10.2772	Sterimol/L: 15.6963

Surface and Volume Properties
Accessible surface: 643.541	Positive charged surface: 349.378	Negative charged surface: 294.163	Volume: 365.75
Hydrophobic surface: 533.511	Hydrophilic surface: 110.03

Pharmacophoric Properties
Hydrogen bond donors: 0	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.