MMsINC Database Search


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MMsINC code: MMs02691427

Type: Neutral
Formula: C₁₈H₂₈N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)C(CC)CC)ccc1)C(CC)CC

InChI:

InChI=1/C18H28N2O2/c1-5-13(6-2)17(21)19-15-10-9-11-16(12-15)20-18(22)14(7-3)8-4/h9-14H,5-8H2,1-4H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6131 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -4.67174	SlogP: 4.436	Reactive groups: 0

Topological Properties
Globularity: 0.0343269	Sterimol/B1: 2.80814	Sterimol/B2: 4.00682	Sterimol/B3: 4.54489
Sterimol/B4: 5.49377	Sterimol/L: 19.2116

Surface and Volume Properties
Accessible surface: 595.739	Positive charged surface: 401.771	Negative charged surface: 193.968	Volume: 325.375
Hydrophobic surface: 453.164	Hydrophilic surface: 142.575

Pharmacophoric Properties
Hydrogen bond donors: 2	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.