MMsINC Database Search


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MMsINC code: MMs00628710

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C20H23NO2/c1-16(8-9-17-6-4-3-5-7-17)21-20(22)15-12-18-10-13-19(23-2)14-11-18/h3-7,10-16H,8-9H2,1-2H3,(H,21,22)/b15-12+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3875 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.44556	SlogP: 3.84587	Reactive groups: 0

Topological Properties
Globularity: 0.0398161	Sterimol/B1: 2.18276	Sterimol/B2: 2.45375	Sterimol/B3: 4.68582
Sterimol/B4: 8.45384	Sterimol/L: 19.1158

Surface and Volume Properties
Accessible surface: 628.297	Positive charged surface: 393.431	Negative charged surface: 234.866	Volume: 328.375
Hydrophobic surface: 559.047	Hydrophilic surface: 69.25

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.