MMsINC Database Search


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MMsINC code: MMs00695643

Type: Neutral
Formula: C₂₄H₂₃N₃O₃

SMILES:

o1c2cccnc2nc1-c1cccc(NC(=O)c2cc(OCCCC)ccc2)c1C

InChI:

InChI=1/C24H23N3O3/c1-3-4-14-29-18-9-5-8-17(15-18)23(28)26-20-11-6-10-19(16(20)2)24-27-22-21(30-24)12-7-13-25-22/h5-13,15H,3-4,14H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.887 kcal/mol

Physical Properties
Molecular Weight: 401.466 g/mol	logS: -8.37707	SlogP: 5.62942	Reactive groups: 0

Topological Properties
Globularity: 0.0149503	Sterimol/B1: 2.88222	Sterimol/B2: 3.60567	Sterimol/B3: 4.91699
Sterimol/B4: 5.33144	Sterimol/L: 24.6971

Surface and Volume Properties
Accessible surface: 718.763	Positive charged surface: 451.884	Negative charged surface: 266.879	Volume: 388.875
Hydrophobic surface: 606.865	Hydrophilic surface: 111.898

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.