MMsINC Database Search


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MMsINC code: MMs00848990

Type: Neutral
Formula: C₁₈H₂₆N₂O₂

SMILES:

O1CCN(CC1)C(C(=O)NC1CCCCC1)c1ccccc1

InChI:

InChI=1/C18H26N2O2/c21-18(19-16-9-5-2-6-10-16)17(15-7-3-1-4-8-15)20-11-13-22-14-12-20/h1,3-4,7-8,16-17H,2,5-6,9-14H2,(H,19,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.533 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -3.19152	SlogP: 2.6043	Reactive groups: 0

Topological Properties
Globularity: 0.117531	Sterimol/B1: 2.52117	Sterimol/B2: 3.50971	Sterimol/B3: 3.98261
Sterimol/B4: 9.76986	Sterimol/L: 14.9698

Surface and Volume Properties
Accessible surface: 567.635	Positive charged surface: 436.733	Negative charged surface: 130.903	Volume: 311
Hydrophobic surface: 530.805	Hydrophilic surface: 36.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.