MMsINC Database Search


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MMsINC code: MMs03542055

Type: Neutral
Formula: C₁₇H₂₅NO₂

SMILES:

OC1CCC(N2CCC(O)CC2)(CC1)c1ccccc1

InChI:

InChI=1/C17H25NO2/c19-15-6-10-17(11-7-15,14-4-2-1-3-5-14)18-12-8-16(20)9-13-18/h1-5,15-16,19-20H,6-13H2/t15-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.015 kcal/mol

Physical Properties
Molecular Weight: 275.392 g/mol	logS: -2.35955	SlogP: 2.585	Reactive groups: 0

Topological Properties
Globularity: 0.258472	Sterimol/B1: 2.56051	Sterimol/B2: 3.5616	Sterimol/B3: 3.90855
Sterimol/B4: 9.23639	Sterimol/L: 12.1811

Surface and Volume Properties
Accessible surface: 480.169	Positive charged surface: 344.749	Negative charged surface: 135.42	Volume: 280.25
Hydrophobic surface: 388.643	Hydrophilic surface: 91.526

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03542056
PUBCHEM-ZINC06095970