MMsINC Database Search


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MMsINC code: MMs02896450

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(CC(=O)NCCc1c2c([nH]c1)cccc2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H21N3O3/c1-14(24)23-16-6-8-17(9-7-16)26-13-20(25)21-11-10-15-12-22-19-5-3-2-4-18(15)19/h2-9,12,22H,10-11,13H2,1H3,(H,21,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8541 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.93655	SlogP: 2.86397	Reactive groups: 0

Topological Properties
Globularity: 0.0274845	Sterimol/B1: 3.53473	Sterimol/B2: 3.93132	Sterimol/B3: 4.52116
Sterimol/B4: 4.81095	Sterimol/L: 22.5014

Surface and Volume Properties
Accessible surface: 661.286	Positive charged surface: 412.004	Negative charged surface: 244.985	Volume: 341.5
Hydrophobic surface: 499.326	Hydrophilic surface: 161.96

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.