MMsINC Database Search


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MMsINC code: MMs02247633

Type: Ionized
Formula: C₁₄H₂₁N₂O+

SMILES:

O=CNCC1(CC[NH+](CC1)C)c1ccccc1

InChI:

InChI=1/C14H20N2O/c1-16-9-7-14(8-10-16,11-15-12-17)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4731 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -1.66376	SlogP: -0.0211	Reactive groups: 0

Topological Properties
Globularity: 0.21098	Sterimol/B1: 3.0111	Sterimol/B2: 3.525	Sterimol/B3: 4.1432
Sterimol/B4: 6.43567	Sterimol/L: 13.0806

Surface and Volume Properties
Accessible surface: 456.079	Positive charged surface: 354.568	Negative charged surface: 101.511	Volume: 249.5
Hydrophobic surface: 348.084	Hydrophilic surface: 107.995

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:

MMs02247632
NCID-ZINC01593287