MMsINC Database Search


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MMsINC code: MMs01844904

Type: Neutral
Formula: C₂₄H₂₃N₃O₃

SMILES:

o1c2c(nc1-c1cccnc1)cc(NC(=O)COc1cc(ccc1C(C)C)C)cc2

InChI:

InChI=1/C24H23N3O3/c1-15(2)19-8-6-16(3)11-22(19)29-14-23(28)26-18-7-9-21-20(12-18)27-24(30-21)17-5-4-10-25-13-17/h4-13,15H,14H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.844 kcal/mol

Physical Properties
Molecular Weight: 401.466 g/mol	logS: -7.15405	SlogP: 5.33912	Reactive groups: 0

Topological Properties
Globularity: 0.0260614	Sterimol/B1: 2.57146	Sterimol/B2: 3.03046	Sterimol/B3: 5.03304
Sterimol/B4: 8.28692	Sterimol/L: 21.0579

Surface and Volume Properties
Accessible surface: 717.218	Positive charged surface: 479.458	Negative charged surface: 237.76	Volume: 391.625
Hydrophobic surface: 575.789	Hydrophilic surface: 141.429

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.