MMsINC Database Search


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MMsINC code: MMs01177018

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

o1cccc1C(=O)N(CC1CCC=CC1)Cc1cccnc1

InChI:

InChI=1/C18H20N2O2/c21-18(17-9-5-11-22-17)20(13-15-6-2-1-3-7-15)14-16-8-4-10-19-12-16/h1-2,4-5,8-12,15H,3,6-7,13-14H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2184 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -2.6964	SlogP: 3.9397	Reactive groups: 0

Topological Properties
Globularity: 0.140594	Sterimol/B1: 3.37835	Sterimol/B2: 3.66303	Sterimol/B3: 4.23524
Sterimol/B4: 7.11523	Sterimol/L: 14.1728

Surface and Volume Properties
Accessible surface: 526.391	Positive charged surface: 348.317	Negative charged surface: 178.074	Volume: 298.125
Hydrophobic surface: 452.434	Hydrophilic surface: 73.957

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.