MMsINC Database Search


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MMsINC code: MMs00215191

Type: Neutral
Formula: C₂₂H₂₇N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1nc2n(C=CC=C2)c1NC1CCCCC1

InChI:

InChI=1/C22H27N3O3/c1-26-17-13-15(14-18(27-2)21(17)28-3)20-22(23-16-9-5-4-6-10-16)25-12-8-7-11-19(25)24-20/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)=218.584 kcal/mol

Physical Properties
Molecular Weight: 381.476 g/mol	logS: -4.7409	SlogP: 4.818	Reactive groups: 0

Topological Properties
Globularity: 0.0756731	Sterimol/B1: 2.21356	Sterimol/B2: 3.98129	Sterimol/B3: 4.92861
Sterimol/B4: 8.52557	Sterimol/L: 16.2001

Surface and Volume Properties
Accessible surface: 650.362	Positive charged surface: 498.655	Negative charged surface: 151.707	Volume: 375.75
Hydrophobic surface: 613.533	Hydrophilic surface: 36.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.