MMsINC Database Search


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MMsINC code: MMs01268388

Type: Ionized
Formula: C₁₆H₂₄N₃O+

SMILES:

O=C(N1CCc2c(C1)cccc2)CN1CC[NH+](CC1)C

InChI:

InChI=1/C16H23N3O/c1-17-8-10-18(11-9-17)13-16(20)19-7-6-14-4-2-3-5-15(14)12-19/h2-5H,6-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1781 kcal/mol

Physical Properties
Molecular Weight: 274.388 g/mol	logS: -1.52912	SlogP: -0.33203	Reactive groups: 0

Topological Properties
Globularity: 0.0768265	Sterimol/B1: 2.6619	Sterimol/B2: 4.17885	Sterimol/B3: 4.41549
Sterimol/B4: 4.44695	Sterimol/L: 16.4683

Surface and Volume Properties
Accessible surface: 539.407	Positive charged surface: 436.724	Negative charged surface: 102.683	Volume: 288
Hydrophobic surface: 461.55	Hydrophilic surface: 77.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01268387
ENAMINE-ZINC02639863