MMsINC Database Search


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MMsINC code: MMs03502522

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(N1CCC(CC1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H21NO/c1-15-7-9-18(10-8-15)19(21)20-13-11-17(12-14-20)16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9216 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -4.15525	SlogP: 4.01482	Reactive groups: 0

Topological Properties
Globularity: 0.101171	Sterimol/B1: 2.5287	Sterimol/B2: 3.34358	Sterimol/B3: 4.18781
Sterimol/B4: 6.33808	Sterimol/L: 16.4645

Surface and Volume Properties
Accessible surface: 533.556	Positive charged surface: 339.308	Negative charged surface: 194.248	Volume: 293.25
Hydrophobic surface: 501.601	Hydrophilic surface: 31.955

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.