MMsINC Database Search


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MMsINC code: MMs00852469

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NCCn1c2c(cccc2)cc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6771 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.98318	SlogP: 3.64612	Reactive groups: 0

Topological Properties
Globularity: 0.0510856	Sterimol/B1: 3.04386	Sterimol/B2: 4.50111	Sterimol/B3: 4.59026
Sterimol/B4: 4.89923	Sterimol/L: 17.7647

Surface and Volume Properties
Accessible surface: 552.589	Positive charged surface: 315.658	Negative charged surface: 231.534	Volume: 286.625
Hydrophobic surface: 493.111	Hydrophilic surface: 59.478

Pharmacophoric Properties
Hydrogen bond donors: 1	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.