MMsINC Database Search


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MMsINC code: MMs03153889

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(CC)c1ccc(cc1OC)CNc1ncc(n1C)-c1cc(OC)ccc1

InChI:

InChI=1/C21H25N3O3/c1-5-27-19-10-9-15(11-20(19)26-4)13-22-21-23-14-18(24(21)2)16-7-6-8-17(12-16)25-3/h6-12,14H,5,13H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5427 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -4.92274	SlogP: 4.7407	Reactive groups: 0

Topological Properties
Globularity: 0.0542033	Sterimol/B1: 2.4736	Sterimol/B2: 3.74344	Sterimol/B3: 4.80728
Sterimol/B4: 7.21562	Sterimol/L: 22.1708

Surface and Volume Properties
Accessible surface: 688.939	Positive charged surface: 531.206	Negative charged surface: 157.733	Volume: 369.125
Hydrophobic surface: 598.389	Hydrophilic surface: 90.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.