MMsINC Database Search


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MMsINC code: MMs00459046

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

OC=1c2c3n(c4CCC(Cc4c3ccc2)C)C(=O)C=1CCCC

InChI:

InChI=1/C20H23NO2/c1-3-4-6-15-19(22)14-8-5-7-13-16-11-12(2)9-10-17(16)21(18(13)14)20(15)23/h5,7-8,12,22H,3-4,6,9-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4436 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -5.42504	SlogP: 4.87914	Reactive groups: 0

Topological Properties
Globularity: 0.0497024	Sterimol/B1: 2.19516	Sterimol/B2: 2.78759	Sterimol/B3: 4.43646
Sterimol/B4: 8.34457	Sterimol/L: 16.1461

Surface and Volume Properties
Accessible surface: 561.233	Positive charged surface: 387.983	Negative charged surface: 167.009	Volume: 314.625
Hydrophobic surface: 453.783	Hydrophilic surface: 107.45

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.