MMsINC Database Search


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MMsINC code: MMs03259446

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)N(C(CC)c1nc(O)c2c(n1)cccc2)C

InChI:

InChI=1/C20H21N3O3/c1-4-17(18-21-16-11-6-5-10-15(16)19(24)22-18)23(2)20(25)13-8-7-9-14(12-13)26-3/h5-12,17H,4H2,1-3H3,(H,21,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.453 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.30295	SlogP: 3.6628	Reactive groups: 0

Topological Properties
Globularity: 0.128975	Sterimol/B1: 2.18245	Sterimol/B2: 3.25569	Sterimol/B3: 5
Sterimol/B4: 9.36762	Sterimol/L: 15.6912

Surface and Volume Properties
Accessible surface: 614.041	Positive charged surface: 398.563	Negative charged surface: 209.801	Volume: 338.125
Hydrophobic surface: 477.577	Hydrophilic surface: 136.464

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.