MMsINC Database Search


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MMsINC code: MMs01591502

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(C(=O)Cc1ccccc1)CC(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C20H21NO3/c22-19(14-24-20(23)13-15-7-2-1-3-8-15)21-18-12-6-10-16-9-4-5-11-17(16)18/h1-5,7-9,11,18H,6,10,12-14H2,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2584 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.66941	SlogP: 3.06154	Reactive groups: 1

Topological Properties
Globularity: 0.0297731	Sterimol/B1: 2.16067	Sterimol/B2: 4.37408	Sterimol/B3: 4.5817
Sterimol/B4: 5.41873	Sterimol/L: 18.6373

Surface and Volume Properties
Accessible surface: 607.335	Positive charged surface: 387.269	Negative charged surface: 220.066	Volume: 320.625
Hydrophobic surface: 532.741	Hydrophilic surface: 74.594

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.