MMsINC Database Search


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MMsINC code: MMs00795199

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(\N=C(/N)\c1ncccc1)C(=O)c1ccccc1CCc1ccccc1

InChI:

InChI=1/C21H19N3O2/c22-20(19-12-6-7-15-23-19)24-26-21(25)18-11-5-4-10-17(18)14-13-16-8-2-1-3-9-16/h1-12,15H,13-14H2,(H2,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.522 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.31431	SlogP: 3.34404	Reactive groups: 0

Topological Properties
Globularity: 0.017711	Sterimol/B1: 2.51821	Sterimol/B2: 2.84154	Sterimol/B3: 2.84737
Sterimol/B4: 11.471	Sterimol/L: 16.3507

Surface and Volume Properties
Accessible surface: 625.404	Positive charged surface: 368.703	Negative charged surface: 256.701	Volume: 339.5
Hydrophobic surface: 527.17	Hydrophilic surface: 98.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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.