MMsINC Database Search


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MMsINC code: MMs02082548

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1NC(=O)C(=O)NCCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C20H21N3O3/c1-13-7-8-18(26-2)17(11-13)23-20(25)19(24)21-10-9-14-12-22-16-6-4-3-5-15(14)16/h3-8,11-12,22H,9-10H2,1-2H3,(H,21,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3759 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.40311	SlogP: 2.78229	Reactive groups: 0

Topological Properties
Globularity: 0.0497674	Sterimol/B1: 2.03279	Sterimol/B2: 3.97339	Sterimol/B3: 4.73988
Sterimol/B4: 8.83894	Sterimol/L: 19.0797

Surface and Volume Properties
Accessible surface: 649.323	Positive charged surface: 427.52	Negative charged surface: 217.163	Volume: 341.375
Hydrophobic surface: 504.548	Hydrophilic surface: 144.775

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.