MMsINC Database Search


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MMsINC code: MMs02061673

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C(Nc1cc(ccc1C)C)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H21N3O2/c1-13-7-8-14(2)18(11-13)23-20(25)19(24)21-10-9-15-12-22-17-6-4-3-5-16(15)17/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)=85.1579 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.5132	SlogP: 3.08211	Reactive groups: 0

Topological Properties
Globularity: 0.0524581	Sterimol/B1: 2.09844	Sterimol/B2: 3.71439	Sterimol/B3: 4.71701
Sterimol/B4: 7.63754	Sterimol/L: 19.1504

Surface and Volume Properties
Accessible surface: 630.061	Positive charged surface: 384.42	Negative charged surface: 241.001	Volume: 334.875
Hydrophobic surface: 497.314	Hydrophilic surface: 132.747

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.