MMsINC Database Search


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MMsINC code: MMs03404193

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C/C(=O)NCC=C

InChI:

InChI=1/C19H19NO2/c1-2-14-20-19(21)13-10-16-8-11-18(12-9-16)22-15-17-6-4-3-5-7-17/h2-13H,1,14-15H2,(H,20,21)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0394 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.35134	SlogP: 3.8474	Reactive groups: 0

Topological Properties
Globularity: 0.0436292	Sterimol/B1: 2.097	Sterimol/B2: 2.94718	Sterimol/B3: 3.55145
Sterimol/B4: 8.62551	Sterimol/L: 18.0282

Surface and Volume Properties
Accessible surface: 595.49	Positive charged surface: 352.875	Negative charged surface: 242.615	Volume: 305.5
Hydrophobic surface: 493.027	Hydrophilic surface: 102.463

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.