MMsINC Database Search


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MMsINC code: MMs00463823

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O=C1N(CC(=O)N2C1Cc1c(C2)cccc1)C1CCCCC1

InChI:

InChI=1/C18H22N2O2/c21-17-12-19(15-8-2-1-3-9-15)18(22)16-10-13-6-4-5-7-14(13)11-20(16)17/h4-7,15-16H,1-3,8-12H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6072 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.29545	SlogP: 2.38117	Reactive groups: 0

Topological Properties
Globularity: 0.0632393	Sterimol/B1: 2.88169	Sterimol/B2: 3.18181	Sterimol/B3: 3.72832
Sterimol/B4: 5.84888	Sterimol/L: 16.5053

Surface and Volume Properties
Accessible surface: 520.465	Positive charged surface: 351.2	Negative charged surface: 169.264	Volume: 294.75
Hydrophobic surface: 446.844	Hydrophilic surface: 73.621

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.