MMsINC Database Search


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MMsINC code: MMs00994553

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C(Nc1ccc(cc1)CC)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3216 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.86795	SlogP: 3.02764	Reactive groups: 0

Topological Properties
Globularity: 0.0348169	Sterimol/B1: 2.36945	Sterimol/B2: 4.20445	Sterimol/B3: 5.13241
Sterimol/B4: 5.14813	Sterimol/L: 21.1017

Surface and Volume Properties
Accessible surface: 642.172	Positive charged surface: 394.826	Negative charged surface: 241.927	Volume: 333.75
Hydrophobic surface: 473.097	Hydrophilic surface: 169.075

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.