MMsINC Database Search


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MMsINC code: MMs00076663

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NC1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C18H24N2O2/c1-13-7-9-16(10-8-13)20-12-14(11-17(20)21)18(22)19-15-5-3-2-4-6-15/h7-10,14-15H,2-6,11-12H2,1H3,(H,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0976 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.38585	SlogP: 2.79682	Reactive groups: 0

Topological Properties
Globularity: 0.0423489	Sterimol/B1: 3.16304	Sterimol/B2: 3.82945	Sterimol/B3: 3.98981
Sterimol/B4: 5.18294	Sterimol/L: 18.6295

Surface and Volume Properties
Accessible surface: 572.278	Positive charged surface: 391.965	Negative charged surface: 180.313	Volume: 305.875
Hydrophobic surface: 500.981	Hydrophilic surface: 71.297

Pharmacophoric Properties
Hydrogen bond donors: 1	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.