MMsINC Database Search


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MMsINC code: MMs00180325

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(CC)c1cc(ccc1O)CNc1ncc(n1C)-c1ccc(OC)cc1

InChI:

InChI=1/C20H23N3O3/c1-4-26-19-11-14(5-10-18(19)24)12-21-20-22-13-17(23(20)2)15-6-8-16(25-3)9-7-15/h5-11,13,24H,4,12H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9767 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.51041	SlogP: 4.4377	Reactive groups: 0

Topological Properties
Globularity: 0.0555043	Sterimol/B1: 2.4365	Sterimol/B2: 3.80999	Sterimol/B3: 4.56251
Sterimol/B4: 8.3013	Sterimol/L: 20.2474

Surface and Volume Properties
Accessible surface: 660.137	Positive charged surface: 486.206	Negative charged surface: 173.931	Volume: 349.625
Hydrophobic surface: 531.704	Hydrophilic surface: 128.433

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.