MMsINC Database Search


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MMsINC code: MMs02798735

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1ccc(nc1)NC(=O)C1CCCCC1

InChI:

InChI=1/C20H23N3O3/c1-26-17-9-5-8-15(12-17)20(25)22-16-10-11-18(21-13-16)23-19(24)14-6-3-2-4-7-14/h5,8-14H,2-4,6-7H2,1H3,(H,22,25)(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8323 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.51498	SlogP: 3.8613	Reactive groups: 0

Topological Properties
Globularity: 0.0180053	Sterimol/B1: 2.64695	Sterimol/B2: 3.22127	Sterimol/B3: 3.83411
Sterimol/B4: 4.90891	Sterimol/L: 22.1998

Surface and Volume Properties
Accessible surface: 641.07	Positive charged surface: 463.103	Negative charged surface: 177.966	Volume: 344
Hydrophobic surface: 541.905	Hydrophilic surface: 99.165

Pharmacophoric Properties
Hydrogen bond donors: 2	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.