MMsINC Database Search


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MMsINC code: MMs00806490

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(CC=C)c1cc(ccc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C18H19NO2/c1-2-13-21-17-10-6-9-16(14-17)18(20)19-12-11-15-7-4-3-5-8-15/h2-10,14H,1,11-13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6455 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.90699	SlogP: 3.22387	Reactive groups: 0

Topological Properties
Globularity: 0.0302156	Sterimol/B1: 2.40095	Sterimol/B2: 3.1539	Sterimol/B3: 4.08013
Sterimol/B4: 5.80357	Sterimol/L: 20.384

Surface and Volume Properties
Accessible surface: 580.032	Positive charged surface: 337.133	Negative charged surface: 242.898	Volume: 292.75
Hydrophobic surface: 468.219	Hydrophilic surface: 111.813

Pharmacophoric Properties
Hydrogen bond donors: 1	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.