MMsINC Database Search


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MMsINC code: MMs02885591

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C(NCc1ccncc1)C(=O)NCC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21N3O2/c26-21(24-15-17-11-13-23-14-12-17)22(27)25-16-20(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,20H,15-16H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.323 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -3.91727	SlogP: 2.9125	Reactive groups: 0

Topological Properties
Globularity: 0.0767871	Sterimol/B1: 2.097	Sterimol/B2: 3.466	Sterimol/B3: 4.41059
Sterimol/B4: 8.85382	Sterimol/L: 18.3911

Surface and Volume Properties
Accessible surface: 667.72	Positive charged surface: 418.634	Negative charged surface: 249.087	Volume: 354.5
Hydrophobic surface: 552.149	Hydrophilic surface: 115.571

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.