MMsINC Database Search


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MMsINC code: MMs00829336

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)NC(CC)C

InChI:

InChI=1/C18H19NO2/c1-3-12(2)19-18(20)17-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)17/h4-12,17H,3H2,1-2H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0209 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.64008	SlogP: 3.8389	Reactive groups: 0

Topological Properties
Globularity: 0.164323	Sterimol/B1: 2.15992	Sterimol/B2: 3.90095	Sterimol/B3: 5.39326
Sterimol/B4: 8.02011	Sterimol/L: 13.287

Surface and Volume Properties
Accessible surface: 523.171	Positive charged surface: 319.87	Negative charged surface: 203.301	Volume: 285.625
Hydrophobic surface: 463.529	Hydrophilic surface: 59.642

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.