MMsINC Database Search


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MMsINC code: MMs03153752

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O1c2cc(ccc2OC1)-c1n(C)c(nc1)NCc1cc(OC)c(OCC)cc1

InChI:

InChI=1/C21H23N3O4/c1-4-26-17-7-5-14(9-19(17)25-3)11-22-21-23-12-16(24(21)2)15-6-8-18-20(10-15)28-13-27-18/h5-10,12H,4,11,13H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4613 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -4.82746	SlogP: 4.4608	Reactive groups: 0

Topological Properties
Globularity: 0.055298	Sterimol/B1: 2.45923	Sterimol/B2: 3.6145	Sterimol/B3: 4.84808
Sterimol/B4: 7.13785	Sterimol/L: 22.1229

Surface and Volume Properties
Accessible surface: 682.044	Positive charged surface: 515.948	Negative charged surface: 166.097	Volume: 367.125
Hydrophobic surface: 546.444	Hydrophilic surface: 135.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.