MMsINC Database Search


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MMsINC code: MMs01198516

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(N1CCc2c(cccc2)C1C)c1ccccc1C

InChI:

InChI=1/C18H19NO/c1-13-7-3-5-9-16(13)18(20)19-12-11-15-8-4-6-10-17(15)14(19)2/h3-10,14H,11-12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0532 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -4.17792	SlogP: 3.84999	Reactive groups: 0

Topological Properties
Globularity: 0.194658	Sterimol/B1: 2.37685	Sterimol/B2: 2.45445	Sterimol/B3: 6.01188
Sterimol/B4: 6.03323	Sterimol/L: 14.3872

Surface and Volume Properties
Accessible surface: 490.227	Positive charged surface: 292.362	Negative charged surface: 197.865	Volume: 275.25
Hydrophobic surface: 450.887	Hydrophilic surface: 39.34

Pharmacophoric Properties
Hydrogen bond donors: 0	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.