MMsINC Database Search


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MMsINC code: MMs01746163

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(C)c1ccc(cc1)C(C(C)C)CC(=O)NCc1ccccc1

InChI:

InChI=1/C20H25NO2/c1-15(2)19(17-9-11-18(23-3)12-10-17)13-20(22)21-14-16-7-5-4-6-8-16/h4-12,15,19H,13-14H2,1-3H3,(H,21,22)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5069 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -4.83834	SlogP: 4.4077	Reactive groups: 0

Topological Properties
Globularity: 0.0884061	Sterimol/B1: 2.15108	Sterimol/B2: 2.51697	Sterimol/B3: 4.88388
Sterimol/B4: 10.5813	Sterimol/L: 15.4466

Surface and Volume Properties
Accessible surface: 605.986	Positive charged surface: 418.962	Negative charged surface: 187.024	Volume: 331.75
Hydrophobic surface: 520.299	Hydrophilic surface: 85.687

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.