MMsINC Database Search


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MMsINC code: MMs02615909

Type: Neutral
Formula: C₂₀H₂₅N₃O₅

SMILES:

O1C(CN(CC1C)C(=O)c1ccc(OCc2nc(OC)cc(OC)n2)cc1)C

InChI:

InChI=1/C20H25N3O5/c1-13-10-23(11-14(2)28-13)20(24)15-5-7-16(8-6-15)27-12-17-21-18(25-3)9-19(22-17)26-4/h5-9,13-14H,10-12H2,1-4H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.99 kcal/mol

Physical Properties
Molecular Weight: 387.436 g/mol	logS: -3.64716	SlogP: 2.5886	Reactive groups: 0

Topological Properties
Globularity: 0.0431252	Sterimol/B1: 3.74508	Sterimol/B2: 4.1076	Sterimol/B3: 4.23881
Sterimol/B4: 7.43484	Sterimol/L: 19.3459

Surface and Volume Properties
Accessible surface: 682.132	Positive charged surface: 512.551	Negative charged surface: 169.581	Volume: 366.25
Hydrophobic surface: 534.33	Hydrophilic surface: 147.802

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.