MMsINC Database Search


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MMsINC code: MMs00567864

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)CC(NC(=O)c1cc(ccc1)C)c1ccc(cc1)C)CC

InChI:

InChI=1/C20H23NO3/c1-4-24-19(22)13-18(16-10-8-14(2)9-11-16)21-20(23)17-7-5-6-15(3)12-17/h5-12,18H,4,13H2,1-3H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3411 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.86405	SlogP: 3.82324	Reactive groups: 1

Topological Properties
Globularity: 0.130694	Sterimol/B1: 2.45857	Sterimol/B2: 3.94036	Sterimol/B3: 3.97935
Sterimol/B4: 13.4251	Sterimol/L: 14.1553

Surface and Volume Properties
Accessible surface: 638.475	Positive charged surface: 395.163	Negative charged surface: 243.312	Volume: 335.125
Hydrophobic surface: 559.642	Hydrophilic surface: 78.833

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.