MMsINC Database Search


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MMsINC code: MMs01004191

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C(NCc1ccc(cc1)C)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H21N3O2/c1-14-6-8-15(9-7-14)12-23-20(25)19(24)21-11-10-16-13-22-18-5-3-2-4-17(16)18/h2-9,13,22H,10-12H2,1H3,(H,21,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.212 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.29677	SlogP: 2.71779	Reactive groups: 0

Topological Properties
Globularity: 0.0439771	Sterimol/B1: 2.50475	Sterimol/B2: 3.40096	Sterimol/B3: 5.13532
Sterimol/B4: 5.53745	Sterimol/L: 20.6101

Surface and Volume Properties
Accessible surface: 653.794	Positive charged surface: 394.872	Negative charged surface: 253.134	Volume: 334.125
Hydrophobic surface: 496.25	Hydrophilic surface: 157.544

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.