MMsINC Database Search


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MMsINC code: MMs01158103

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O(C)c1ccc(OC)cc1-c1nc2n(C=CC(=C2)C)c1NC1CCCCC1

InChI:

InChI=1/C22H27N3O2/c1-15-11-12-25-20(13-15)24-21(22(25)23-16-7-5-4-6-8-16)18-14-17(26-2)9-10-19(18)27-3/h9-14,16,23H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=214.885 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -5.02092	SlogP: 5.1995	Reactive groups: 0

Topological Properties
Globularity: 0.0412464	Sterimol/B1: 2.09163	Sterimol/B2: 3.08626	Sterimol/B3: 3.51466
Sterimol/B4: 10.4835	Sterimol/L: 13.8653

Surface and Volume Properties
Accessible surface: 636.371	Positive charged surface: 476.778	Negative charged surface: 159.593	Volume: 366.5
Hydrophobic surface: 613.596	Hydrophilic surface: 22.775

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: 1

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Ions/Tautomers related molecules: no related molecules available.