MMsINC Database Search


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MMsINC code: MMs01724926

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C1N=C(c2c(N1C(C)C)cc(cc2)C)c1ccccc1

InChI:

InChI=1/C18H18N2O/c1-12(2)20-16-11-13(3)9-10-15(16)17(19-18(20)21)14-7-5-4-6-8-14/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9553 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.9817	SlogP: 4.18082	Reactive groups: 0

Topological Properties
Globularity: 0.0747253	Sterimol/B1: 2.25567	Sterimol/B2: 3.22138	Sterimol/B3: 4.01552
Sterimol/B4: 8.79208	Sterimol/L: 13.9909

Surface and Volume Properties
Accessible surface: 512.409	Positive charged surface: 302.532	Negative charged surface: 209.877	Volume: 281
Hydrophobic surface: 426.337	Hydrophilic surface: 86.072

Pharmacophoric Properties
Hydrogen bond donors: 0	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.