MMsINC Database Search


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MMsINC code: MMs00246749

Type: Neutral
Formula: C₂₄H₂₃N₃O₃

SMILES:

O1c2c(N(CC(=O)N(Cc3ccccc3)Cc3ncccc3)C(=O)C1C)cccc2

InChI:

InChI=1/C24H23N3O3/c1-18-24(29)27(21-12-5-6-13-22(21)30-18)17-23(28)26(15-19-9-3-2-4-10-19)16-20-11-7-8-14-25-20/h2-14,18H,15-17H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.866 kcal/mol

Physical Properties
Molecular Weight: 401.466 g/mol	logS: -4.50457	SlogP: 3.9573	Reactive groups: 0

Topological Properties
Globularity: 0.0923803	Sterimol/B1: 2.67823	Sterimol/B2: 3.65133	Sterimol/B3: 4.3436
Sterimol/B4: 10.5501	Sterimol/L: 14.6744

Surface and Volume Properties
Accessible surface: 659.383	Positive charged surface: 400.475	Negative charged surface: 258.908	Volume: 390.75
Hydrophobic surface: 567.443	Hydrophilic surface: 91.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.