MMsINC Database Search


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MMsINC code: MMs03154149

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O(CC)c1ccc(cc1)CNc1ncc(n1C)-c1cc(C)c(cc1)C

InChI:

InChI=1/C21H25N3O/c1-5-25-19-10-7-17(8-11-19)13-22-21-23-14-20(24(21)4)18-9-6-15(2)16(3)12-18/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)=76.8895 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -5.76982	SlogP: 5.34034	Reactive groups: 0

Topological Properties
Globularity: 0.0230284	Sterimol/B1: 3.12427	Sterimol/B2: 3.52008	Sterimol/B3: 3.94459
Sterimol/B4: 5.4571	Sterimol/L: 21.2615

Surface and Volume Properties
Accessible surface: 663.099	Positive charged surface: 458.284	Negative charged surface: 204.815	Volume: 352.75
Hydrophobic surface: 590.8	Hydrophilic surface: 72.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.