MMsINC Database Search


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MMsINC code: MMs02011178

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O=C(C(=O)N(CC)C1CCCCC1)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C20H26N2O2/c1-4-22(15-10-6-5-7-11-15)20(24)19(23)18-14(2)21(3)17-13-9-8-12-16(17)18/h8-9,12-13,15H,4-7,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4992 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -4.05202	SlogP: 4.20982	Reactive groups: 0

Topological Properties
Globularity: 0.0840735	Sterimol/B1: 2.00185	Sterimol/B2: 2.44117	Sterimol/B3: 4.9085
Sterimol/B4: 8.94698	Sterimol/L: 14.9497

Surface and Volume Properties
Accessible surface: 562.759	Positive charged surface: 384.903	Negative charged surface: 173.76	Volume: 336.75
Hydrophobic surface: 501.016	Hydrophilic surface: 61.743

Pharmacophoric Properties
Hydrogen bond donors: 0	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.