MMsINC Database Search


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MMsINC code: MMs00113707

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O=C(N1CCN(CC1)C(CC)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H26N2O/c1-3-17(2)22-13-15-23(16-14-22)21(24)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,17H,3,13-16H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.843 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -4.75432	SlogP: 3.9099	Reactive groups: 0

Topological Properties
Globularity: 0.0747916	Sterimol/B1: 2.5703	Sterimol/B2: 2.97339	Sterimol/B3: 5.09353
Sterimol/B4: 7.42031	Sterimol/L: 17.5224

Surface and Volume Properties
Accessible surface: 599.281	Positive charged surface: 376.108	Negative charged surface: 212.181	Volume: 339.625
Hydrophobic surface: 525.493	Hydrophilic surface: 73.788

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00113708
ASINEX-ZINC00300517