MMsINC Database Search


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MMsINC code: MMs02619435

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(CC)c1cc2C=C(CN(C(=O)c3ncccc3)c3ccccc3)C(=O)Nc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.015 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -5.15549	SlogP: 4.1628	Reactive groups: 0

Topological Properties
Globularity: 0.0866316	Sterimol/B1: 3.90267	Sterimol/B2: 4.73337	Sterimol/B3: 5.00796
Sterimol/B4: 6.3656	Sterimol/L: 17.9702

Surface and Volume Properties
Accessible surface: 661.04	Positive charged surface: 427.991	Negative charged surface: 233.05	Volume: 384.375
Hydrophobic surface: 547.7	Hydrophilic surface: 113.34

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.