MMsINC Database Search


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MMsINC code: MMs01139885

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O(Cc1ccccc1)CC(=O)N(Cc1n(ccc1)C)CCC

InChI:

InChI=1/C18H24N2O2/c1-3-11-20(13-17-10-7-12-19(17)2)18(21)15-22-14-16-8-5-4-6-9-16/h4-10,12H,3,11,13-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4923 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -2.35469	SlogP: 3.8725	Reactive groups: 0

Topological Properties
Globularity: 0.068599	Sterimol/B1: 2.43617	Sterimol/B2: 2.94913	Sterimol/B3: 4.31391
Sterimol/B4: 10.038	Sterimol/L: 16.6713

Surface and Volume Properties
Accessible surface: 597.055	Positive charged surface: 388.711	Negative charged surface: 208.344	Volume: 317.75
Hydrophobic surface: 504.88	Hydrophilic surface: 92.175

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.