MMsINC Database Search


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MMsINC code: MMs01881381

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C(=O)CCCc1c2c([nH]c1-c1ncccc1)cc(cc2C)C)C

InChI:

InChI=1/C20H22N2O2/c1-13-11-14(2)19-15(7-6-9-18(23)24-3)20(22-17(19)12-13)16-8-4-5-10-21-16/h4-5,8,10-12,22H,6-7,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2253 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.25535	SlogP: 4.34241	Reactive groups: 1

Topological Properties
Globularity: 0.0740241	Sterimol/B1: 2.51939	Sterimol/B2: 3.85998	Sterimol/B3: 4.55347
Sterimol/B4: 9.10433	Sterimol/L: 16.0141

Surface and Volume Properties
Accessible surface: 594.581	Positive charged surface: 399.471	Negative charged surface: 191.625	Volume: 329.25
Hydrophobic surface: 524.142	Hydrophilic surface: 70.439

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.