MMsINC Database Search


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MMsINC code: MMs02236095

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C1N(CCN1Cc1ccccc1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4544 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.07699	SlogP: 3.6572	Reactive groups: 0

Topological Properties
Globularity: 0.083425	Sterimol/B1: 3.09936	Sterimol/B2: 3.45038	Sterimol/B3: 4.46409
Sterimol/B4: 4.6146	Sterimol/L: 15.7487

Surface and Volume Properties
Accessible surface: 514.141	Positive charged surface: 336.968	Negative charged surface: 177.173	Volume: 277.5
Hydrophobic surface: 474.22	Hydrophilic surface: 39.921

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.