MMsINC Database Search


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MMsINC code: MMs00640735

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O=C1N(Cc2cccnc2)C(=O)c2c1cc(cc2)C(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C24H21N3O3/c1-15(2)17-5-8-19(9-6-17)26-22(28)18-7-10-20-21(12-18)24(30)27(23(20)29)14-16-4-3-11-25-13-16/h3-13,15H,14H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9749 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -5.91884	SlogP: 4.5199	Reactive groups: 0

Topological Properties
Globularity: 0.0398697	Sterimol/B1: 2.39924	Sterimol/B2: 3.64765	Sterimol/B3: 4.47832
Sterimol/B4: 6.54895	Sterimol/L: 21.0772

Surface and Volume Properties
Accessible surface: 689.378	Positive charged surface: 428.325	Negative charged surface: 261.053	Volume: 383.625
Hydrophobic surface: 516.363	Hydrophilic surface: 173.015

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.