MMsINC Database Search


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MMsINC code: MMs00180259

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O(CC)c1ccc(cc1)CNc1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C19H21N3O/c1-3-23-17-11-9-15(10-12-17)13-20-19-21-14-18(22(19)2)16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1753 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.82198	SlogP: 4.7235	Reactive groups: 0

Topological Properties
Globularity: 0.029143	Sterimol/B1: 3.25045	Sterimol/B2: 3.48561	Sterimol/B3: 3.96914
Sterimol/B4: 5.35379	Sterimol/L: 20.2167

Surface and Volume Properties
Accessible surface: 601.862	Positive charged surface: 409.866	Negative charged surface: 191.996	Volume: 318.625
Hydrophobic surface: 528.496	Hydrophilic surface: 73.366

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.