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MMsINC code: MMs03397238

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

O(C)c1cc(ccc1OC)-c1nc2c(n1C)CCN(C2)CC(O)C

InChI:

InChI=1/C18H25N3O3/c1-12(22)10-21-8-7-15-14(11-21)19-18(20(15)2)13-5-6-16(23-3)17(9-13)24-4/h5-6,9,12,22H,7-8,10-11H2,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.558 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -3.15536	SlogP: 2.46877	Reactive groups: 0

Topological Properties
Globularity: 0.0392364	Sterimol/B1: 3.32005	Sterimol/B2: 4.00266	Sterimol/B3: 5.22909
Sterimol/B4: 5.31195	Sterimol/L: 19.2901

Surface and Volume Properties
Accessible surface: 603.329	Positive charged surface: 496.968	Negative charged surface: 106.361	Volume: 329.625
Hydrophobic surface: 497.385	Hydrophilic surface: 105.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03397239
PUBCHEM-ZINC05818023