MMsINC Database Search


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MMsINC code: MMs01735401

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C)c1cc(NCC(=O)n2c3c(cccc3)c(C)c2C)ccc1OC

InChI:

InChI=1/C20H22N2O3/c1-13-14(2)22(17-8-6-5-7-16(13)17)20(23)12-21-15-9-10-18(24-3)19(11-15)25-4/h5-11,21H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.145 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.12152	SlogP: 4.02764	Reactive groups: 0

Topological Properties
Globularity: 0.00900873	Sterimol/B1: 2.51207	Sterimol/B2: 2.51845	Sterimol/B3: 4.10852
Sterimol/B4: 6.57534	Sterimol/L: 16.9612

Surface and Volume Properties
Accessible surface: 613.487	Positive charged surface: 411.501	Negative charged surface: 196.18	Volume: 337.125
Hydrophobic surface: 544.387	Hydrophilic surface: 69.1

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