MMsINC Database Search


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MMsINC code: MMs02932530

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(C(C)C)c1ccccc1OCCOc1c2nc(ccc2ccc1)C

InChI:

InChI=1/C21H23NO3/c1-15(2)25-19-9-5-4-8-18(19)23-13-14-24-20-10-6-7-17-12-11-16(3)22-21(17)20/h4-12,15H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.287 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -4.88671	SlogP: 4.78822	Reactive groups: 0

Topological Properties
Globularity: 0.147635	Sterimol/B1: 2.13723	Sterimol/B2: 2.74902	Sterimol/B3: 6.77006
Sterimol/B4: 7.65158	Sterimol/L: 15.7199

Surface and Volume Properties
Accessible surface: 659.157	Positive charged surface: 428.464	Negative charged surface: 225.332	Volume: 343.5
Hydrophobic surface: 590.713	Hydrophilic surface: 68.444

Pharmacophoric Properties
Hydrogen bond donors: 0	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.