MMsINC Database Search


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MMsINC code: MMs00207215

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O1CCCC1CNc1n2c(nc1-c1cccc(OC)c1OC)C=CC=C2

InChI:

InChI=1/C20H23N3O3/c1-24-16-9-5-8-15(19(16)25-2)18-20(21-13-14-7-6-12-26-14)23-11-4-3-10-17(23)22-18/h3-5,8-11,14,21H,6-7,12-13H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.703 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -3.9144	SlogP: 3.6557	Reactive groups: 0

Topological Properties
Globularity: 0.0307815	Sterimol/B1: 2.86563	Sterimol/B2: 3.2735	Sterimol/B3: 3.4001
Sterimol/B4: 9.4268	Sterimol/L: 16.5311

Surface and Volume Properties
Accessible surface: 612.522	Positive charged surface: 451.447	Negative charged surface: 161.075	Volume: 344.25
Hydrophobic surface: 577.286	Hydrophilic surface: 35.236

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