MMsINC Database Search


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MMsINC code: MMs02689554

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(CN(C)C)c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C18H18N2O/c1-20(2)12-16(21)17-14-10-6-7-11-15(14)19-18(17)13-8-4-3-5-9-13/h3-11,19H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0309 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.27276	SlogP: 3.5792	Reactive groups: 0

Topological Properties
Globularity: 0.0660499	Sterimol/B1: 2.32866	Sterimol/B2: 2.55942	Sterimol/B3: 3.94634
Sterimol/B4: 10.0528	Sterimol/L: 12.7463

Surface and Volume Properties
Accessible surface: 520.487	Positive charged surface: 338.956	Negative charged surface: 175.55	Volume: 284.125
Hydrophobic surface: 480.086	Hydrophilic surface: 40.401

Pharmacophoric Properties
Hydrogen bond donors: 1	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.