MMsINC Database Search


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MMsINC code: MMs00657212

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(NCc1cccnc1)c1ccccc1CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5472 kcal/mol

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

Topological Properties
Globularity: 0.0507972	Sterimol/B1: 2.67878	Sterimol/B2: 3.65227	Sterimol/B3: 3.77943
Sterimol/B4: 9.84576	Sterimol/L: 17.3769

Surface and Volume Properties
Accessible surface: 598.404	Positive charged surface: 368.19	Negative charged surface: 230.214	Volume: 323.75
Hydrophobic surface: 558.909	Hydrophilic surface: 39.495

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.