MMsINC Database Search


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MMsINC code: MMs02818664

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(CC)c1cc(ccc1OCC)\C=C\c1c2c(ncc1)cccc2

InChI:

InChI=1/C21H21NO2/c1-3-23-20-12-10-16(15-21(20)24-4-2)9-11-17-13-14-22-19-8-6-5-7-18(17)19/h5-15H,3-4H2,1-2H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.295 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.60278	SlogP: 5.2026	Reactive groups: 0

Topological Properties
Globularity: 0.00711026	Sterimol/B1: 2.37784	Sterimol/B2: 2.37827	Sterimol/B3: 2.57325
Sterimol/B4: 9.29471	Sterimol/L: 17.1742

Surface and Volume Properties
Accessible surface: 627.309	Positive charged surface: 398.632	Negative charged surface: 222.981	Volume: 330.625
Hydrophobic surface: 548.125	Hydrophilic surface: 79.184

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.