MMsINC Database Search


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MMsINC code: MMs01896088

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

OC(C#CCN1CCCC1)(c1ccccc1)c1cccnc1

InChI:

InChI=1/C19H20N2O/c22-19(17-8-2-1-3-9-17,18-10-6-12-20-16-18)11-7-15-21-13-4-5-14-21/h1-3,6,8-10,12,16,22H,4-5,13-15H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.054 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -3.04417	SlogP: 2.72821	Reactive groups: 0

Topological Properties
Globularity: 0.150242	Sterimol/B1: 2.46963	Sterimol/B2: 3.41407	Sterimol/B3: 4.53205
Sterimol/B4: 8.9121	Sterimol/L: 14.2598

Surface and Volume Properties
Accessible surface: 569.996	Positive charged surface: 396.439	Negative charged surface: 173.557	Volume: 304.75
Hydrophobic surface: 507.192	Hydrophilic surface: 62.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01896089
IBS-ZINC04812511