MMsINC Database Search


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MMsINC code: MMs02875406

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(N=C=O)Cc1ccc(cc1)-c1ccc(cc1)CCCC

InChI:

InChI=1/C18H19NO2/c1-2-3-4-15-5-9-17(10-6-15)18-11-7-16(8-12-18)13-21-19-14-20/h5-12H,2-4,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2351 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -5.83797	SlogP: 4.72997	Reactive groups: 1

Topological Properties
Globularity: 0.0601143	Sterimol/B1: 3.4281	Sterimol/B2: 3.48903	Sterimol/B3: 3.82825
Sterimol/B4: 4.80452	Sterimol/L: 19.7722

Surface and Volume Properties
Accessible surface: 579.583	Positive charged surface: 344.06	Negative charged surface: 225.166	Volume: 291.5
Hydrophobic surface: 432.195	Hydrophilic surface: 147.388

Pharmacophoric Properties
Hydrogen bond donors: 0	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.