MMsINC Database Search


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MMsINC code: MMs00327005

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1nnc(NCCC=2CCCCC=2)cc1

InChI:

InChI=1/C20H25N3O2/c1-24-18-10-8-16(14-19(18)25-2)17-9-11-20(23-22-17)21-13-12-15-6-4-3-5-7-15/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8368 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -4.69057	SlogP: 4.4632	Reactive groups: 0

Topological Properties
Globularity: 0.0233972	Sterimol/B1: 1.969	Sterimol/B2: 3.41231	Sterimol/B3: 3.52599
Sterimol/B4: 7.57061	Sterimol/L: 20.2724

Surface and Volume Properties
Accessible surface: 647.416	Positive charged surface: 473.125	Negative charged surface: 168.883	Volume: 345.5
Hydrophobic surface: 541.683	Hydrophilic surface: 105.733

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.