MMsINC Database Search


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MMsINC code: MMs01787837

Type: Neutral
Formula: C₂₀H₂₅N₃O₄

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(CCCOC)C1=O)C

InChI:

InChI=1/C20H25N3O4/c1-20-18-14(15-11-13(27-3)5-6-16(15)21-18)7-9-23(20)17(24)12-22(19(20)25)8-4-10-26-2/h5-6,11,21H,4,7-10,12H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.62 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -2.98913	SlogP: 1.96657	Reactive groups: 0

Topological Properties
Globularity: 0.104491	Sterimol/B1: 2.35073	Sterimol/B2: 2.86808	Sterimol/B3: 5.83075
Sterimol/B4: 8.90637	Sterimol/L: 17.3248

Surface and Volume Properties
Accessible surface: 626.384	Positive charged surface: 477.395	Negative charged surface: 143.312	Volume: 352
Hydrophobic surface: 523.243	Hydrophilic surface: 103.141

Pharmacophoric Properties
Hydrogen bond donors: 1	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.