MMsINC Database Search


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MMsINC code: MMs01841114

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O\1c2c(ccc(O)c2CN2CCC(CC2)C)C(=O)/C/1=C/c1ccncc1

InChI:

InChI=1/C21H22N2O3/c1-14-6-10-23(11-7-14)13-17-18(24)3-2-16-20(25)19(26-21(16)17)12-15-4-8-22-9-5-15/h2-5,8-9,12,14,24H,6-7,10-11,13H2,1H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3391 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.06922	SlogP: 3.9017	Reactive groups: 1

Topological Properties
Globularity: 0.0726979	Sterimol/B1: 2.20517	Sterimol/B2: 2.61063	Sterimol/B3: 5.04921
Sterimol/B4: 8.10441	Sterimol/L: 16.8238

Surface and Volume Properties
Accessible surface: 609.993	Positive charged surface: 452.313	Negative charged surface: 157.68	Volume: 339.875
Hydrophobic surface: 504.893	Hydrophilic surface: 105.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01841115
IBS-ZINC02353473