MMsINC Database Search


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MMsINC code: MMs00974323

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

Oc1cc2nc(NCCc3ccccc3)cc(c2cc1)C

InChI:

InChI=1/C18H18N2O/c1-13-11-18(19-10-9-14-5-3-2-4-6-14)20-17-12-15(21)7-8-16(13)17/h2-8,11-12,21H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8592 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.02248	SlogP: 3.90339	Reactive groups: 0

Topological Properties
Globularity: 0.0418234	Sterimol/B1: 1.969	Sterimol/B2: 3.62854	Sterimol/B3: 3.65485
Sterimol/B4: 7.03479	Sterimol/L: 17.2863

Surface and Volume Properties
Accessible surface: 545.352	Positive charged surface: 331.392	Negative charged surface: 208.65	Volume: 284.625
Hydrophobic surface: 442.18	Hydrophilic surface: 103.172

Pharmacophoric Properties
Hydrogen bond donors: 2	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.