MMsINC Database Search


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MMsINC code: MMs02617160

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

OC(=O)C1(NCCC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H19NO2/c20-17(21)18(12-7-13-19-18)16(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,19H,7,12-13H2,(H,20,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.724 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.37753	SlogP: 3.0253	Reactive groups: 0

Topological Properties
Globularity: 0.312837	Sterimol/B1: 3.42248	Sterimol/B2: 4.31811	Sterimol/B3: 4.43784
Sterimol/B4: 6.34332	Sterimol/L: 11.6179

Surface and Volume Properties
Accessible surface: 485.303	Positive charged surface: 306.935	Negative charged surface: 178.368	Volume: 279.375
Hydrophobic surface: 414.44	Hydrophilic surface: 70.863

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.