MMsINC Database Search


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MMsINC code: MMs02763469

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(NCc1ccncc1)c1ccccc1CCc1ccccc1

InChI:

InChI=1/C21H20N2O/c24-21(23-16-18-12-14-22-15-13-18)20-9-5-4-8-19(20)11-10-17-6-2-1-3-7-17/h1-9,12-15H,10-11,16H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.408 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -4.53207	SlogP: 4.06314	Reactive groups: 0

Topological Properties
Globularity: 0.0560696	Sterimol/B1: 2.6994	Sterimol/B2: 3.4475	Sterimol/B3: 4.05034
Sterimol/B4: 9.81019	Sterimol/L: 16.6918

Surface and Volume Properties
Accessible surface: 598.542	Positive charged surface: 374.54	Negative charged surface: 224.002	Volume: 324.375
Hydrophobic surface: 559.723	Hydrophilic surface: 38.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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.