MMsINC Database Search


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MMsINC code: MMs01983241

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

Oc1cc2c(cc1C(=O)N(CCC)CCC)cccc2

InChI:

InChI=1/C17H21NO2/c1-3-9-18(10-4-2)17(20)15-11-13-7-5-6-8-14(13)12-16(15)19/h5-8,11-12,19H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7104 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.99891	SlogP: 3.8076	Reactive groups: 0

Topological Properties
Globularity: 0.178436	Sterimol/B1: 3.12118	Sterimol/B2: 4.0664	Sterimol/B3: 4.97176
Sterimol/B4: 5.75281	Sterimol/L: 15.1369

Surface and Volume Properties
Accessible surface: 524.112	Positive charged surface: 331.654	Negative charged surface: 185.287	Volume: 283.375
Hydrophobic surface: 413.182	Hydrophilic surface: 110.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.