MMsINC Database Search


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MMsINC code: MMs02617162

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

OC(=O)C1(NCCC1)Cc1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6707 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.16145	SlogP: 3.10287	Reactive groups: 0

Topological Properties
Globularity: 0.0662704	Sterimol/B1: 3.2287	Sterimol/B2: 3.60019	Sterimol/B3: 3.96625
Sterimol/B4: 4.61697	Sterimol/L: 16.1644

Surface and Volume Properties
Accessible surface: 515.363	Positive charged surface: 301.94	Negative charged surface: 202.603	Volume: 283.5
Hydrophobic surface: 440.276	Hydrophilic surface: 75.087

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.