MMsINC Database Search


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MMsINC code: MMs02737817

Type: Neutral
Formula: C₁₅H₂₃NO₂

SMILES:

O(C)c1cc(NCC2CCCCC2)cc(OC)c1

InChI:

InChI=1/C15H23NO2/c1-17-14-8-13(9-15(10-14)18-2)16-11-12-6-4-3-5-7-12/h8-10,12,16H,3-7,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0522 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -3.45647	SlogP: 3.696	Reactive groups: 0

Topological Properties
Globularity: 0.034822	Sterimol/B1: 2.41182	Sterimol/B2: 2.92708	Sterimol/B3: 3.28455
Sterimol/B4: 7.05243	Sterimol/L: 15.5361

Surface and Volume Properties
Accessible surface: 514.364	Positive charged surface: 419.71	Negative charged surface: 94.6537	Volume: 265.5
Hydrophobic surface: 482.033	Hydrophilic surface: 32.331

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.