MMsINC Database Search


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MMsINC code: MMs02842406

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O=C1N(CC=C)C(=O)c2c(cccc2)C1(CC=C)CC=C

InChI:

InChI=1/C18H19NO2/c1-4-11-18(12-5-2)15-10-8-7-9-14(15)16(20)19(13-6-3)17(18)21/h4-10H,1-3,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.606 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.25165	SlogP: 3.245	Reactive groups: 0

Topological Properties
Globularity: 0.329252	Sterimol/B1: 2.21422	Sterimol/B2: 5.21938	Sterimol/B3: 6.69277
Sterimol/B4: 6.86055	Sterimol/L: 12.6292

Surface and Volume Properties
Accessible surface: 505.669	Positive charged surface: 292.257	Negative charged surface: 213.413	Volume: 290.125
Hydrophobic surface: 337.089	Hydrophilic surface: 168.58

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.