MMsINC Database Search


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MMsINC code: MMs00818929

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1c2nc(N3CCN(CC3)c3ccc(OC)cc3)cc(c2ccc1)C

InChI:

InChI=1/C22H25N3O2/c1-16-15-21(23-22-19(16)5-4-6-20(22)27-3)25-13-11-24(12-14-25)17-7-9-18(26-2)10-8-17/h4-10,15H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=221.963 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -4.65736	SlogP: 3.88702	Reactive groups: 0

Topological Properties
Globularity: 0.0302937	Sterimol/B1: 2.28856	Sterimol/B2: 2.58293	Sterimol/B3: 4.14861
Sterimol/B4: 9.62887	Sterimol/L: 20.018

Surface and Volume Properties
Accessible surface: 644.981	Positive charged surface: 480.794	Negative charged surface: 158.877	Volume: 363
Hydrophobic surface: 591.732	Hydrophilic surface: 53.249

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.