MMsINC Database Search


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MMsINC code: MMs00123401

Type: Neutral
Formula: C₁₉H₃₀N₂O₂

SMILES:

O(C)c1cc(OC)ccc1CN1CCN(CC1)C1CCCCC1

InChI:

InChI=1/C19H30N2O2/c1-22-18-9-8-16(19(14-18)23-2)15-20-10-12-21(13-11-20)17-6-4-3-5-7-17/h8-9,14,17H,3-7,10-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0633 kcal/mol

Physical Properties
Molecular Weight: 318.461 g/mol	logS: -2.87496	SlogP: 3.4205	Reactive groups: 0

Topological Properties
Globularity: 0.135033	Sterimol/B1: 2.15856	Sterimol/B2: 3.66526	Sterimol/B3: 4.87617
Sterimol/B4: 7.99369	Sterimol/L: 16.1912

Surface and Volume Properties
Accessible surface: 608.245	Positive charged surface: 523.66	Negative charged surface: 84.5848	Volume: 335.625
Hydrophobic surface: 588.337	Hydrophilic surface: 19.908

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00123402
ASINEX-ZINC00355288