MMsINC Database Search


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MMsINC code: MMs00179726

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(CC(O)Cn1c2c(nc1CC)cccc2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H23N3O3/c1-3-20-22-18-6-4-5-7-19(18)23(20)12-16(25)13-26-17-10-8-15(9-11-17)21-14(2)24/h4-11,16,25H,3,12-13H2,1-2H3,(H,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1539 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -3.74428	SlogP: 3.26337	Reactive groups: 0

Topological Properties
Globularity: 0.0422637	Sterimol/B1: 2.4776	Sterimol/B2: 3.17251	Sterimol/B3: 4.49174
Sterimol/B4: 8.72781	Sterimol/L: 19.9571

Surface and Volume Properties
Accessible surface: 643.113	Positive charged surface: 405.208	Negative charged surface: 237.905	Volume: 346.875
Hydrophobic surface: 510.146	Hydrophilic surface: 132.967

Pharmacophoric Properties
Hydrogen bond donors: 2	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.