MMsINC Database Search


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MMsINC code: MMs01136014

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc2n(c1NC1CCCCC1)C(=CC(=C2)C)C

InChI:

InChI=1/C22H25N3O2/c1-14-10-15(2)25-20(11-14)24-21(22(25)23-17-6-4-3-5-7-17)16-8-9-18-19(12-16)27-13-26-18/h8-12,17,23H,3-7,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.104 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.18142	SlogP: 5.3011	Reactive groups: 0

Topological Properties
Globularity: 0.11891	Sterimol/B1: 3.27844	Sterimol/B2: 3.39897	Sterimol/B3: 4.57279
Sterimol/B4: 8.15433	Sterimol/L: 15.9824

Surface and Volume Properties
Accessible surface: 612.067	Positive charged surface: 406.963	Negative charged surface: 205.104	Volume: 359.875
Hydrophobic surface: 532.502	Hydrophilic surface: 79.565

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.