MMsINC Database Search


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MMsINC code: MMs01538192

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O=C1N(CC2CCCCC2)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C18H24N2O2/c1-13-8-10-15(11-9-13)18(2)16(21)20(17(22)19-18)12-14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3,(H,19,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8689 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -4.77789	SlogP: 3.65382	Reactive groups: 0

Topological Properties
Globularity: 0.0682875	Sterimol/B1: 3.07735	Sterimol/B2: 3.47591	Sterimol/B3: 4.50057
Sterimol/B4: 5.01976	Sterimol/L: 16.8981

Surface and Volume Properties
Accessible surface: 547.525	Positive charged surface: 363.081	Negative charged surface: 184.444	Volume: 304.125
Hydrophobic surface: 458.782	Hydrophilic surface: 88.743

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.