MMsINC Database Search


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MMsINC code: MMs02327124

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

OC1CNC(=NC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H18N2O/c20-15-11-18-17(19-12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4526 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.27601	SlogP: 2.1811	Reactive groups: 0

Topological Properties
Globularity: 0.285483	Sterimol/B1: 2.41322	Sterimol/B2: 3.63061	Sterimol/B3: 4.35783
Sterimol/B4: 9.26652	Sterimol/L: 11.7446

Surface and Volume Properties
Accessible surface: 506.75	Positive charged surface: 339.83	Negative charged surface: 166.921	Volume: 271
Hydrophobic surface: 423.678	Hydrophilic surface: 83.072

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.