MMsINC Database Search


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MMsINC code: MMs00826609

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

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

InChI:

InChI=1/C15H22N2O2/c1-13(18)14-5-3-4-6-15(14)19-12-11-17-9-7-16(2)8-10-17/h3-6H,7-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5672 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -1.69215	SlogP: 1.5154	Reactive groups: 0

Topological Properties
Globularity: 0.132815	Sterimol/B1: 2.33183	Sterimol/B2: 3.54976	Sterimol/B3: 4.29194
Sterimol/B4: 7.35706	Sterimol/L: 14.592

Surface and Volume Properties
Accessible surface: 517.564	Positive charged surface: 408.113	Negative charged surface: 109.45	Volume: 274
Hydrophobic surface: 485.563	Hydrophilic surface: 32.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00826610
CHEMBRIDGE-ZINC05013858