MMsINC Database Search


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MMsINC code: MMs02215435

Type: Neutral
Formula: C₂₀H₃₀N₂O

SMILES:

O=C(N(C1CCCCC1)C1CCCCC1)Nc1ccccc1C

InChI:

InChI=1/C20H30N2O/c1-16-10-8-9-15-19(16)21-20(23)22(17-11-4-2-5-12-17)18-13-6-3-7-14-18/h8-10,15,17-18H,2-7,11-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1161 kcal/mol

Physical Properties
Molecular Weight: 314.473 g/mol	logS: -4.42495	SlogP: 5.49432	Reactive groups: 0

Topological Properties
Globularity: 0.134397	Sterimol/B1: 3.53808	Sterimol/B2: 3.77414	Sterimol/B3: 6.15987
Sterimol/B4: 6.30927	Sterimol/L: 14.0834

Surface and Volume Properties
Accessible surface: 561.801	Positive charged surface: 399.584	Negative charged surface: 162.217	Volume: 336.875
Hydrophobic surface: 557.236	Hydrophilic surface: 4.5650000000001

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.