MMsINC Database Search


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MMsINC code: MMs02798497

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(CC)c1ccccc1Nc1ncc(cc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C21H21N3O2/c1-2-26-19-11-7-6-10-18(19)24-20-13-12-17(15-22-20)21(25)23-14-16-8-4-3-5-9-16/h3-13,15H,2,14H2,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6065 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.34994	SlogP: 4.4203	Reactive groups: 0

Topological Properties
Globularity: 0.0486828	Sterimol/B1: 2.93597	Sterimol/B2: 4.47716	Sterimol/B3: 4.65068
Sterimol/B4: 6.52565	Sterimol/L: 18.954

Surface and Volume Properties
Accessible surface: 653.731	Positive charged surface: 420.984	Negative charged surface: 232.747	Volume: 347.25
Hydrophobic surface: 554.21	Hydrophilic surface: 99.521

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