MMsINC Database Search


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MMsINC code: MMs00692139

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O1CCN(CC1)c1nc(nc(Oc2ccc(cc2)CCC)c1)-c1ccccc1

InChI:

InChI=1/C23H25N3O2/c1-2-6-18-9-11-20(12-10-18)28-22-17-21(26-13-15-27-16-14-26)24-23(25-22)19-7-4-3-5-8-19/h3-5,7-12,17H,2,6,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.627 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -7.10188	SlogP: 4.72497	Reactive groups: 0

Topological Properties
Globularity: 0.0376077	Sterimol/B1: 2.91704	Sterimol/B2: 4.12708	Sterimol/B3: 4.45531
Sterimol/B4: 8.29793	Sterimol/L: 18.9933

Surface and Volume Properties
Accessible surface: 672.531	Positive charged surface: 464.858	Negative charged surface: 202.806	Volume: 379.25
Hydrophobic surface: 600.057	Hydrophilic surface: 72.474

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.