MMsINC Database Search


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MMsINC code: MMs01265811

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(CCC(=O)NC1CCCc2c1cccc2)c1ccccc1C

InChI:

InChI=1/C20H23NO2/c1-15-7-2-5-12-19(15)23-14-13-20(22)21-18-11-6-9-16-8-3-4-10-17(16)18/h2-5,7-8,10,12,18H,6,9,11,13-14H2,1H3,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3375 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.31898	SlogP: 4.05319	Reactive groups: 0

Topological Properties
Globularity: 0.0600883	Sterimol/B1: 2.14453	Sterimol/B2: 3.00761	Sterimol/B3: 5.59351
Sterimol/B4: 6.58127	Sterimol/L: 17.3077

Surface and Volume Properties
Accessible surface: 596.427	Positive charged surface: 386.642	Negative charged surface: 209.785	Volume: 317.75
Hydrophobic surface: 560.913	Hydrophilic surface: 35.514

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.