MMsINC Database Search


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MMsINC code: MMs00852430

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NCCn1c2c(cccc2)cc1)c1ccccc1C

InChI:

InChI=1/C18H18N2O/c1-14-6-2-4-8-16(14)18(21)19-11-13-20-12-10-15-7-3-5-9-17(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)=64.8432 kcal/mol

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

Topological Properties
Globularity: 0.0934562	Sterimol/B1: 2.36899	Sterimol/B2: 2.56494	Sterimol/B3: 5.51361
Sterimol/B4: 5.68471	Sterimol/L: 16.6968

Surface and Volume Properties
Accessible surface: 540.855	Positive charged surface: 315.548	Negative charged surface: 220.419	Volume: 286.5
Hydrophobic surface: 493.064	Hydrophilic surface: 47.791

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.