MMsINC Database Search


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MMsINC code: MMs02863912

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

o1ccnc1-c1ccc(OCCCCCCCc2onc(c2)C)cc1

InChI:

InChI=1/C20H24N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-12,14-15H,2-7,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5652 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -5.51323	SlogP: 5.20999	Reactive groups: 0

Topological Properties
Globularity: 0.0121513	Sterimol/B1: 2.49745	Sterimol/B2: 3.68062	Sterimol/B3: 3.93962
Sterimol/B4: 4.5033	Sterimol/L: 25.1112

Surface and Volume Properties
Accessible surface: 680.439	Positive charged surface: 452.734	Negative charged surface: 227.705	Volume: 345.625
Hydrophobic surface: 616.804	Hydrophilic surface: 63.635

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.