MMsINC Database Search


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MMsINC code: MMs01447830

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)C(CC)c1ccccc1)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C20H23NO3/c1-3-18(17-7-5-4-6-8-17)20(23)24-14-19(22)21-13-16-11-9-15(2)10-12-16/h4-12,18H,3,13-14H2,1-2H3,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6081 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.95946	SlogP: 3.61462	Reactive groups: 0

Topological Properties
Globularity: 0.0461478	Sterimol/B1: 2.27556	Sterimol/B2: 3.27545	Sterimol/B3: 4.16286
Sterimol/B4: 7.2656	Sterimol/L: 19.9601

Surface and Volume Properties
Accessible surface: 631.25	Positive charged surface: 400.754	Negative charged surface: 230.496	Volume: 331.375
Hydrophobic surface: 538.693	Hydrophilic surface: 92.557

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.