MMsINC Database Search


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MMsINC code: MMs00803104

Type: Neutral
Formula: C₁₈H₂₆N₂O₂

SMILES:

O1CCN(CC1)Cc1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C18H26N2O2/c21-18(19-17-4-2-1-3-5-17)16-8-6-15(7-9-16)14-20-10-12-22-13-11-20/h6-9,17H,1-5,10-14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1711 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -3.16508	SlogP: 2.8477	Reactive groups: 0

Topological Properties
Globularity: 0.0396222	Sterimol/B1: 2.19945	Sterimol/B2: 2.7609	Sterimol/B3: 3.89273
Sterimol/B4: 6.53444	Sterimol/L: 18.6769

Surface and Volume Properties
Accessible surface: 579.231	Positive charged surface: 448.168	Negative charged surface: 131.063	Volume: 308.875
Hydrophobic surface: 523.566	Hydrophilic surface: 55.665

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

MMs00803105
CHEMBRIDGE-ZINC04851569