MMsINC Database Search


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MMsINC code: MMs01753837

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C1N(C(CC1)(C#N)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H16N2O/c1-14-7-9-16(10-8-14)20-17(21)11-12-18(20,13-19)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0834 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.3327	SlogP: 3.8524	Reactive groups: 0

Topological Properties
Globularity: 0.188122	Sterimol/B1: 4.41435	Sterimol/B2: 4.78837	Sterimol/B3: 5.51747
Sterimol/B4: 5.60335	Sterimol/L: 12.2619

Surface and Volume Properties
Accessible surface: 494.351	Positive charged surface: 269.335	Negative charged surface: 225.016	Volume: 275.625
Hydrophobic surface: 411.625	Hydrophilic surface: 82.726

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.