MMsINC Database Search


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MMsINC code: MMs01892247

Type: Ionized
Formula: C₁₄H₂₁N₂O+

SMILES:

O\N=C\1/CC([NH+](CC/1C)Cc1ccccc1)C

InChI:

InChI=1/C14H20N2O/c1-11-9-16(12(2)8-14(11)15-17)10-13-6-4-3-5-7-13/h3-7,11-12,17H,8-10H2,1-2H3/p+1/b15-14-/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5945 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -1.82017	SlogP: 1.5964	Reactive groups: 0

Topological Properties
Globularity: 0.192682	Sterimol/B1: 2.07962	Sterimol/B2: 3.55554	Sterimol/B3: 4.07342
Sterimol/B4: 7.02911	Sterimol/L: 13.1747

Surface and Volume Properties
Accessible surface: 467.486	Positive charged surface: 315.932	Negative charged surface: 151.554	Volume: 250.375
Hydrophobic surface: 352.032	Hydrophilic surface: 115.454

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

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:

MMs01892246
IBS-ZINC04765568