MMsINC Database Search


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MMsINC code: MMs00994555

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C(Nc1c(cccc1C)C)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H21N3O2/c1-13-6-5-7-14(2)18(13)23-20(25)19(24)21-11-10-15-12-22-17-9-4-3-8-16(15)17/h3-9,12,22H,10-11H2,1-2H3,(H,21,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0597 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.19975	SlogP: 3.08211	Reactive groups: 0

Topological Properties
Globularity: 0.028512	Sterimol/B1: 2.2094	Sterimol/B2: 2.61226	Sterimol/B3: 4.07338
Sterimol/B4: 7.22926	Sterimol/L: 19.1109

Surface and Volume Properties
Accessible surface: 619.126	Positive charged surface: 371.255	Negative charged surface: 243.354	Volume: 332.375
Hydrophobic surface: 492.445	Hydrophilic surface: 126.681

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.