MMsINC Database Search


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MMsINC code: MMs03257858

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C(=O)Cc1c2c([nH]c1)cccc2)CC(=O)c1cc(n(CC=C)c1C)C

InChI:

InChI=1/C21H22N2O3/c1-4-9-23-14(2)10-18(15(23)3)20(24)13-26-21(25)11-16-12-22-19-8-6-5-7-17(16)19/h4-8,10,12,22H,1,9,11,13H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0309 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -3.67747	SlogP: 4.00721	Reactive groups: 1

Topological Properties
Globularity: 0.0530987	Sterimol/B1: 2.29179	Sterimol/B2: 3.39925	Sterimol/B3: 5.07709
Sterimol/B4: 7.05991	Sterimol/L: 19.6525

Surface and Volume Properties
Accessible surface: 649.947	Positive charged surface: 389.346	Negative charged surface: 256.688	Volume: 352.125
Hydrophobic surface: 481.366	Hydrophilic surface: 168.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.