MMsINC Database Search


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MMsINC code: MMs00820619

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O1C=C(CN2CCN(CC2)CC)C(=O)c2cc(ccc12)C

InChI:

InChI=1/C17H22N2O2/c1-3-18-6-8-19(9-7-18)11-14-12-21-16-5-4-13(2)10-15(16)17(14)20/h4-5,10,12H,3,6-9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9956 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.23713	SlogP: 2.09152	Reactive groups: 1

Topological Properties
Globularity: 0.0625512	Sterimol/B1: 2.05507	Sterimol/B2: 3.21044	Sterimol/B3: 3.69295
Sterimol/B4: 7.56145	Sterimol/L: 15.06

Surface and Volume Properties
Accessible surface: 541.627	Positive charged surface: 385.548	Negative charged surface: 156.079	Volume: 289.875
Hydrophobic surface: 488.738	Hydrophilic surface: 52.889

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00820620
CHEMBRIDGE-ZINC04988157