MMsINC Database Search


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MMsINC code: MMs00749590

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(CCNC(=O)\C=C\c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H19NO2/c1-15-7-10-17(11-8-15)21-14-13-19-18(20)12-9-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,19,20)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.672 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.35547	SlogP: 3.20342	Reactive groups: 0

Topological Properties
Globularity: 0.0255864	Sterimol/B1: 2.94099	Sterimol/B2: 3.04236	Sterimol/B3: 3.75082
Sterimol/B4: 6.52711	Sterimol/L: 19.408

Surface and Volume Properties
Accessible surface: 585.386	Positive charged surface: 345.987	Negative charged surface: 239.399	Volume: 293.125
Hydrophobic surface: 530.873	Hydrophilic surface: 54.513

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.