MMsINC Database Search


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MMsINC code: MMs00815928

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O(\N=C(\C=C\c1ccccc1)/C)C(=O)C1CC1c1ccccc1

InChI:

InChI=1/C20H19NO2/c1-15(12-13-16-8-4-2-5-9-16)21-23-20(22)19-14-18(19)17-10-6-3-7-11-17/h2-13,18-19H,14H2,1H3/b13-12+,21-15-/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.423 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -4.53732	SlogP: 4.4226	Reactive groups: 0

Topological Properties
Globularity: 0.0388524	Sterimol/B1: 2.22793	Sterimol/B2: 3.13506	Sterimol/B3: 4.60923
Sterimol/B4: 9.03863	Sterimol/L: 17.8035

Surface and Volume Properties
Accessible surface: 612.252	Positive charged surface: 329.043	Negative charged surface: 283.209	Volume: 316.375
Hydrophobic surface: 535.755	Hydrophilic surface: 76.497

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.