MMsINC Database Search


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MMsINC code: MMs02737807

Type: Ionized
Formula: C₁₇H₂₈N₃O+

SMILES:

O=C(N)C1CC[NH+](CC1)Cc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C17H27N3O/c1-3-20(4-2)16-7-5-14(6-8-16)13-19-11-9-15(10-12-19)17(18)21/h5-8,15H,3-4,9-13H2,1-2H3,(H2,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8546 kcal/mol

Physical Properties
Molecular Weight: 290.431 g/mol	logS: -2.40119	SlogP: 1.0794	Reactive groups: 0

Topological Properties
Globularity: 0.0969401	Sterimol/B1: 2.77119	Sterimol/B2: 2.81239	Sterimol/B3: 4.87141
Sterimol/B4: 6.17081	Sterimol/L: 16.186

Surface and Volume Properties
Accessible surface: 581.132	Positive charged surface: 445.224	Negative charged surface: 135.908	Volume: 315.25
Hydrophobic surface: 406.291	Hydrophilic surface: 174.841

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

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Parent related molecule:

MMs02737806
PUBCHEM-ZINC00757285