MMsINC Database Search


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MMsINC code: MMs00843011

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O=C1N(C(CC1)C(=O)NC(C)c1ccccc1)C1CCCC1

InChI:

InChI=1/C18H24N2O2/c1-13(14-7-3-2-4-8-14)19-18(22)16-11-12-17(21)20(16)15-9-5-6-10-15/h2-4,7-8,13,15-16H,5-6,9-12H2,1H3,(H,19,22)/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9348 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.11325	SlogP: 2.8929	Reactive groups: 0

Topological Properties
Globularity: 0.097058	Sterimol/B1: 1.969	Sterimol/B2: 3.76241	Sterimol/B3: 5.33881
Sterimol/B4: 6.08949	Sterimol/L: 16.1198

Surface and Volume Properties
Accessible surface: 554.06	Positive charged surface: 377.724	Negative charged surface: 176.336	Volume: 308.125
Hydrophobic surface: 499.851	Hydrophilic surface: 54.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.