MMsINC Database Search


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MMsINC code: MMs01738884

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O1CCN(CC1)c1nc(cc(n1)-c1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C21H21N3O2/c1-25-18-9-7-17(8-10-18)20-15-19(16-5-3-2-4-6-16)22-21(23-20)24-11-13-26-14-12-24/h2-10,15H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.854 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.94911	SlogP: 3.6558	Reactive groups: 0

Topological Properties
Globularity: 0.0204474	Sterimol/B1: 3.00816	Sterimol/B2: 3.14751	Sterimol/B3: 6.21199
Sterimol/B4: 7.89343	Sterimol/L: 16.8159

Surface and Volume Properties
Accessible surface: 623.212	Positive charged surface: 412.933	Negative charged surface: 199.208	Volume: 340.25
Hydrophobic surface: 560.286	Hydrophilic surface: 62.926

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.