MMsINC Database Search


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MMsINC code: MMs00572885

Type: Ionized
Formula: C₁₅H₂₁N₂O₂+

SMILES:

O1CC[NH+](CC1)CC(=O)N1c2c(CC1C)cccc2

InChI:

InChI=1/C15H20N2O2/c1-12-10-13-4-2-3-5-14(13)17(12)15(18)11-16-6-8-19-9-7-16/h2-5,12H,6-11H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3755 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -2.15704	SlogP: -0.12073	Reactive groups: 0

Topological Properties
Globularity: 0.0783323	Sterimol/B1: 2.35882	Sterimol/B2: 2.73612	Sterimol/B3: 3.92347
Sterimol/B4: 7.94228	Sterimol/L: 14.0648

Surface and Volume Properties
Accessible surface: 501.584	Positive charged surface: 374.381	Negative charged surface: 127.203	Volume: 268.125
Hydrophobic surface: 428.149	Hydrophilic surface: 73.435

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs00572884
CHEMBLOCK-ZINC04718017