MMsINC Database Search


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MMsINC code: MMs02960817

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1ccc(OC)cc1-n1c2c(nc1C)cc(cc2)C(=O)NCCC

InChI:

InChI=1/C20H23N3O3/c1-5-10-21-20(24)14-6-8-17-16(11-14)22-13(2)23(17)18-12-15(25-3)7-9-19(18)26-4/h6-9,11-12H,5,10H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2427 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.29061	SlogP: 3.49092	Reactive groups: 0

Topological Properties
Globularity: 0.100263	Sterimol/B1: 3.88793	Sterimol/B2: 4.102	Sterimol/B3: 5.1753
Sterimol/B4: 6.72772	Sterimol/L: 18.3083

Surface and Volume Properties
Accessible surface: 647.617	Positive charged surface: 464.661	Negative charged surface: 182.957	Volume: 349.875
Hydrophobic surface: 546.044	Hydrophilic surface: 101.573

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.