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MMsINC code: MMs00716647

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(C(CC)C(=O)NCCCCc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO2/c1-2-19(23-18-14-7-4-8-15-18)20(22)21-16-10-9-13-17-11-5-3-6-12-17/h3-8,11-12,14-15,19H,2,9-10,13,16H2,1H3,(H,21,22)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6315 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -4.68317	SlogP: 3.98307	Reactive groups: 0

Topological Properties
Globularity: 0.0406495	Sterimol/B1: 2.57298	Sterimol/B2: 3.62634	Sterimol/B3: 4.18072
Sterimol/B4: 6.36276	Sterimol/L: 20.4575

Surface and Volume Properties
Accessible surface: 633.983	Positive charged surface: 401.007	Negative charged surface: 232.976	Volume: 331.375
Hydrophobic surface: 567.321	Hydrophilic surface: 66.662

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.