MMsINC Database Search


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MMsINC code: MMs01265505

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

O=C(NC1CCCCC1C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H23NO/c1-15-7-5-6-10-19(15)21-20(22)18-13-11-17(12-14-18)16-8-3-2-4-9-16/h2-4,8-9,11-15,19H,5-7,10H2,1H3,(H,21,22)/t15-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8949 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -5.6303	SlogP: 4.6621	Reactive groups: 0

Topological Properties
Globularity: 0.0419434	Sterimol/B1: 2.37239	Sterimol/B2: 2.43202	Sterimol/B3: 4.97427
Sterimol/B4: 5.9101	Sterimol/L: 18.5024

Surface and Volume Properties
Accessible surface: 558.736	Positive charged surface: 337.864	Negative charged surface: 212.281	Volume: 311.75
Hydrophobic surface: 507.394	Hydrophilic surface: 51.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.