MMsINC Database Search


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MMsINC code: MMs02223809

Type: Neutral
Formula: C₁₈H₂₈N₂O₂

SMILES:

O(C(=O)CCN1CCN(CC1)c1ccccc1C)CCCC

InChI:

InChI=1/C18H28N2O2/c1-3-4-15-22-18(21)9-10-19-11-13-20(14-12-19)17-8-6-5-7-16(17)2/h5-8H,3-4,9-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.181 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -2.85378	SlogP: 2.85042	Reactive groups: 1

Topological Properties
Globularity: 0.0413265	Sterimol/B1: 3.26711	Sterimol/B2: 3.63235	Sterimol/B3: 4.61092
Sterimol/B4: 4.61439	Sterimol/L: 21.1527

Surface and Volume Properties
Accessible surface: 617.323	Positive charged surface: 463.142	Negative charged surface: 154.181	Volume: 325.25
Hydrophobic surface: 542.024	Hydrophilic surface: 75.299

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02223810
NCID-ZINC01561678