MMsINC Database Search


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MMsINC code: MMs02298343

Type: Ionized
Formula: C₁₇H₂₈N₃O+

SMILES:

O(CC[NH+](CC)CC)c1cc(NCCCC)ccc1C#N

InChI:

InChI=1/C17H27N3O/c1-4-7-10-19-16-9-8-15(14-18)17(13-16)21-12-11-20(5-2)6-3/h8-9,13,19H,4-7,10-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6855 kcal/mol

Physical Properties
Molecular Weight: 290.431 g/mol	logS: -3.15477	SlogP: 2.07378	Reactive groups: 0

Topological Properties
Globularity: 0.0346742	Sterimol/B1: 2.44718	Sterimol/B2: 3.11971	Sterimol/B3: 3.62638
Sterimol/B4: 7.61134	Sterimol/L: 18.8952

Surface and Volume Properties
Accessible surface: 598.514	Positive charged surface: 453.372	Negative charged surface: 145.142	Volume: 324.625
Hydrophobic surface: 439.869	Hydrophilic surface: 158.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02298342
NCID-ZINC01661190