MMsINC Database Search


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MMsINC code: MMs01946695

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CC)c1cc2c(N(CCc3ccccc3)C(=O)C2NC(=O)C)cc1

InChI:

InChI=1/C20H22N2O3/c1-3-25-16-9-10-18-17(13-16)19(21-14(2)23)20(24)22(18)12-11-15-7-5-4-6-8-15/h4-10,13,19H,3,11-12H2,1-2H3,(H,21,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7611 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.99027	SlogP: 2.94727	Reactive groups: 0

Topological Properties
Globularity: 0.0358039	Sterimol/B1: 2.54092	Sterimol/B2: 3.10742	Sterimol/B3: 3.20891
Sterimol/B4: 11.3785	Sterimol/L: 16.9214

Surface and Volume Properties
Accessible surface: 629.812	Positive charged surface: 389.834	Negative charged surface: 239.978	Volume: 337.125
Hydrophobic surface: 521.168	Hydrophilic surface: 108.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.