MMsINC Database Search


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MMsINC code: MMs03004887

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

OC1(N(CCCC)C(=O)c2c1cccc2)c1ccccc1

InChI:

InChI=1/C18H19NO2/c1-2-3-13-19-17(20)15-11-7-8-12-16(15)18(19,21)14-9-5-4-6-10-14/h4-12,21H,2-3,13H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5035 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.21294	SlogP: 3.4474	Reactive groups: 0

Topological Properties
Globularity: 0.178276	Sterimol/B1: 3.07705	Sterimol/B2: 4.82974	Sterimol/B3: 4.9444
Sterimol/B4: 6.82601	Sterimol/L: 13.9298

Surface and Volume Properties
Accessible surface: 516.243	Positive charged surface: 315.675	Negative charged surface: 200.569	Volume: 284.875
Hydrophobic surface: 435.758	Hydrophilic surface: 80.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.