MMsINC Database Search


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MMsINC code: MMs00847946

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C(Nc1ccccc1)N1CC(CC1)c1ccccc1

InChI:

InChI=1/C17H18N2O/c20-17(18-16-9-5-2-6-10-16)19-12-11-15(13-19)14-7-3-1-4-8-14/h1-10,15H,11-13H2,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2948 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.37674	SlogP: 3.708	Reactive groups: 0

Topological Properties
Globularity: 0.0508547	Sterimol/B1: 3.31201	Sterimol/B2: 3.41439	Sterimol/B3: 3.75938
Sterimol/B4: 5.02371	Sterimol/L: 17.4194

Surface and Volume Properties
Accessible surface: 527.568	Positive charged surface: 327.711	Negative charged surface: 199.857	Volume: 274.625
Hydrophobic surface: 489.126	Hydrophilic surface: 38.442

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.