MMsINC Database Search


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MMsINC code: MMs00817269

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1c2CCCCCCc2nc(N)c1C#N

InChI:

InChI=1/C20H23N3O2/c1-24-17-10-9-13(11-18(17)25-2)19-14-7-5-3-4-6-8-16(14)23-20(22)15(19)12-21/h9-11H,3-8H2,1-2H3,(H2,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.841 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -5.1562	SlogP: 3.87862	Reactive groups: 0

Topological Properties
Globularity: 0.146056	Sterimol/B1: 2.2465	Sterimol/B2: 2.8972	Sterimol/B3: 5.10183
Sterimol/B4: 8.60462	Sterimol/L: 14.3195

Surface and Volume Properties
Accessible surface: 580.943	Positive charged surface: 438.238	Negative charged surface: 141.87	Volume: 332.25
Hydrophobic surface: 434.689	Hydrophilic surface: 146.254

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.