MMsINC Database Search


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MMsINC code: MMs02918436

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

OCCN(Cc1ccccc1)CCC(=O)Nc1ccccc1

InChI:

InChI=1/C18H22N2O2/c21-14-13-20(15-16-7-3-1-4-8-16)12-11-18(22)19-17-9-5-2-6-10-17/h1-10,21H,11-15H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9216 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -2.93214	SlogP: 2.7761	Reactive groups: 0

Topological Properties
Globularity: 0.0493038	Sterimol/B1: 2.81797	Sterimol/B2: 3.57284	Sterimol/B3: 3.92435
Sterimol/B4: 6.80016	Sterimol/L: 18.1328

Surface and Volume Properties
Accessible surface: 583.135	Positive charged surface: 385.751	Negative charged surface: 197.383	Volume: 307.25
Hydrophobic surface: 488.532	Hydrophilic surface: 94.603

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02918437
PUBCHEM-ZINC02760617