MMsINC Database Search


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MMsINC code: MMs03158544

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NC(C)c1ccccc1)c1[nH]c2c(cc(cc2)C)c1

InChI:

InChI=1/C18H18N2O/c1-12-8-9-16-15(10-12)11-17(20-16)18(21)19-13(2)14-6-4-3-5-7-14/h3-11,13,20H,1-2H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7988 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.54286	SlogP: 4.06282	Reactive groups: 0

Topological Properties
Globularity: 0.039165	Sterimol/B1: 3.04533	Sterimol/B2: 4.0386	Sterimol/B3: 4.36987
Sterimol/B4: 4.52439	Sterimol/L: 16.9611

Surface and Volume Properties
Accessible surface: 549.874	Positive charged surface: 302.421	Negative charged surface: 241.824	Volume: 287
Hydrophobic surface: 472.641	Hydrophilic surface: 77.233

Pharmacophoric Properties
Hydrogen bond donors: 2	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.