MMsINC Database Search


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MMsINC code: MMs02888954

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(NCC(C)c1ccccc1)\C=C(/C)\c1ccccc1

InChI:

InChI=1/C19H21NO/c1-15(17-9-5-3-6-10-17)13-19(21)20-14-16(2)18-11-7-4-8-12-18/h3-13,16H,14H2,1-2H3,(H,20,21)/b15-13+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4669 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -4.39837	SlogP: 4.0098	Reactive groups: 0

Topological Properties
Globularity: 0.0555178	Sterimol/B1: 1.969	Sterimol/B2: 3.04387	Sterimol/B3: 4.89213
Sterimol/B4: 5.40457	Sterimol/L: 18.6836

Surface and Volume Properties
Accessible surface: 578.551	Positive charged surface: 347.093	Negative charged surface: 231.458	Volume: 302.625
Hydrophobic surface: 525.819	Hydrophilic surface: 52.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.