MMsINC Database Search


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MMsINC code: MMs02610027

Type: Neutral
Formula: C₁₈H₂₃N₃O₅

SMILES:

O(c1ccccc1C(=O)NC(C(C)C)CO)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C18H23N3O5/c1-11(2)13(10-22)19-17(23)12-7-5-6-8-14(12)26-18-20-15(24-3)9-16(21-18)25-4/h5-9,11,13,22H,10H2,1-4H3,(H,19,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9269 kcal/mol

Physical Properties
Molecular Weight: 361.398 g/mol	logS: -4.06981	SlogP: 2.0328	Reactive groups: 0

Topological Properties
Globularity: 0.239259	Sterimol/B1: 4.23049	Sterimol/B2: 4.72851	Sterimol/B3: 4.77778
Sterimol/B4: 8.52438	Sterimol/L: 12.5349

Surface and Volume Properties
Accessible surface: 623.413	Positive charged surface: 469.358	Negative charged surface: 154.055	Volume: 341.875
Hydrophobic surface: 486.701	Hydrophilic surface: 136.712

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.