MMsINC Database Search


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MMsINC code: MMs00796384

Type: Neutral
Formula: C₁₈H₂₆N₂O₂

SMILES:

O=C(NCCCC)c1ccccc1NC(=O)C1CCCCC1

InChI:

InChI=1/C18H26N2O2/c1-2-3-13-19-18(22)15-11-7-8-12-16(15)20-17(21)14-9-5-4-6-10-14/h7-8,11-12,14H,2-6,9-10,13H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0587 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -4.63182	SlogP: 3.7353	Reactive groups: 0

Topological Properties
Globularity: 0.0413916	Sterimol/B1: 2.50361	Sterimol/B2: 3.54205	Sterimol/B3: 3.92232
Sterimol/B4: 8.57329	Sterimol/L: 17.2745

Surface and Volume Properties
Accessible surface: 602.556	Positive charged surface: 436.696	Negative charged surface: 165.86	Volume: 313.25
Hydrophobic surface: 523.404	Hydrophilic surface: 79.152

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.