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MMsINC code: MMs01135770

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

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

InChI:

InChI=1/C22H27N3O2/c1-15-8-7-11-20-24-21(18-14-17(26-2)12-13-19(18)27-3)22(25(15)20)23-16-9-5-4-6-10-16/h7-8,11-14,16,23H,4-6,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.349 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -4.99668	SlogP: 5.1995	Reactive groups: 0

Topological Properties
Globularity: 0.111701	Sterimol/B1: 2.18531	Sterimol/B2: 5.20678	Sterimol/B3: 6.259
Sterimol/B4: 6.45001	Sterimol/L: 13.5157

Surface and Volume Properties
Accessible surface: 614.924	Positive charged surface: 460.754	Negative charged surface: 154.17	Volume: 363.125
Hydrophobic surface: 590.534	Hydrophilic surface: 24.39

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.