MMsINC Database Search


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MMsINC code: MMs00663561

Type: Neutral
Formula: C₂₀H₂₃NO

SMILES:

O=C(NC(C)C1C2CC(C1)CC2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H23NO/c1-13(19-12-14-9-10-16(19)11-14)21-20(22)18-8-4-6-15-5-2-3-7-17(15)18/h2-8,13-14,16,19H,9-12H2,1H3,(H,21,22)/t13-,14+,16-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2882 kcal/mol

Physical Properties
Molecular Weight: 293.41 g/mol	logS: -6.32365	SlogP: 4.3943	Reactive groups: 0

Topological Properties
Globularity: 0.0771004	Sterimol/B1: 2.33114	Sterimol/B2: 2.9768	Sterimol/B3: 6.07344
Sterimol/B4: 6.65441	Sterimol/L: 16.0212

Surface and Volume Properties
Accessible surface: 552.465	Positive charged surface: 343.565	Negative charged surface: 197.4	Volume: 307.875
Hydrophobic surface: 509.794	Hydrophilic surface: 42.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.