MMsINC Database Search


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MMsINC code: MMs03588467

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(CC)c1ccc(cc1)-c1n(C)c(nc1)NCc1ccc(OCC)cc1

InChI:

InChI=1/C21H25N3O2/c1-4-25-18-10-6-16(7-11-18)14-22-21-23-15-20(24(21)3)17-8-12-19(13-9-17)26-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3861 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -5.19957	SlogP: 5.1222	Reactive groups: 0

Topological Properties
Globularity: 0.0198226	Sterimol/B1: 2.62165	Sterimol/B2: 3.49968	Sterimol/B3: 3.97873
Sterimol/B4: 5.88557	Sterimol/L: 23.7179

Surface and Volume Properties
Accessible surface: 689.015	Positive charged surface: 487.09	Negative charged surface: 201.925	Volume: 358.125
Hydrophobic surface: 583.765	Hydrophilic surface: 105.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.