MMsINC Database Search


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MMsINC code: MMs03158548

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NCCc1ccccc1)c1[nH]c2c(cc(cc2)C)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2337 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.27712	SlogP: 3.44879	Reactive groups: 0

Topological Properties
Globularity: 0.0296238	Sterimol/B1: 3.61604	Sterimol/B2: 3.61964	Sterimol/B3: 3.63928
Sterimol/B4: 4.56885	Sterimol/L: 19.3608

Surface and Volume Properties
Accessible surface: 559.508	Positive charged surface: 322.031	Negative charged surface: 231.848	Volume: 288.75
Hydrophobic surface: 487.994	Hydrophilic surface: 71.514

Pharmacophoric Properties
Hydrogen bond donors: 2	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.