MMsINC Database Search


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MMsINC code: MMs03011051

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CC(=O)N1CCCCC1C)C(=O)\C=C\c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H22N2O3/c1-15-6-4-5-13-22(15)19(23)14-25-20(24)12-11-17-10-9-16-7-2-3-8-18(16)21-17/h2-3,7-12,15H,4-6,13-14H2,1H3/b12-11+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2183 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.16183	SlogP: 3.1922	Reactive groups: 0

Topological Properties
Globularity: 0.0129232	Sterimol/B1: 2.3782	Sterimol/B2: 2.90612	Sterimol/B3: 3.27707
Sterimol/B4: 7.22096	Sterimol/L: 19.9159

Surface and Volume Properties
Accessible surface: 624.658	Positive charged surface: 397.238	Negative charged surface: 222.289	Volume: 334.875
Hydrophobic surface: 520.001	Hydrophilic surface: 104.657

Pharmacophoric Properties
Hydrogen bond donors: 0	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.