MMsINC Database Search


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MMsINC code: MMs00995594

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C(Nc1ccccc1CC)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H21N3O2/c1-2-14-7-3-5-9-17(14)23-20(25)19(24)21-12-11-15-13-22-18-10-6-4-8-16(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)=82.5095 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.5545	SlogP: 3.02764	Reactive groups: 0

Topological Properties
Globularity: 0.0510901	Sterimol/B1: 2.07973	Sterimol/B2: 2.52479	Sterimol/B3: 5.56119
Sterimol/B4: 6.85795	Sterimol/L: 18.9419

Surface and Volume Properties
Accessible surface: 626.966	Positive charged surface: 378.335	Negative charged surface: 244.454	Volume: 331.75
Hydrophobic surface: 472.721	Hydrophilic surface: 154.245

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.