MMsINC Database Search


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MMsINC code: MMs02168403

Type: Neutral
Formula: C₁₈H₂₈N₂O₂

SMILES:

O(C(=O)CCCCCN1CCN(CC1)c1ccc(cc1)C)C

InChI:

InChI=1/C18H28N2O2/c1-16-7-9-17(10-8-16)20-14-12-19(13-15-20)11-5-3-4-6-18(21)22-2/h7-10H,3-6,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.238 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -2.72834	SlogP: 2.85042	Reactive groups: 1

Topological Properties
Globularity: 0.0270036	Sterimol/B1: 2.5729	Sterimol/B2: 2.57484	Sterimol/B3: 4.00071
Sterimol/B4: 5.81033	Sterimol/L: 22.1119

Surface and Volume Properties
Accessible surface: 628.462	Positive charged surface: 488.366	Negative charged surface: 140.096	Volume: 326.125
Hydrophobic surface: 570.29	Hydrophilic surface: 58.172

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

MMs02168404
MAYBRIDGE-ZINC04336085