MMsINC Database Search


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MMsINC code: MMs02228904

Type: Ionized
Formula: C₁₃H₂₀NO+

SMILES:

OC(CC1[NH2+]CCCC1)c1ccccc1

InChI:

InChI=1/C13H19NO/c15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14-12/h1-3,6-7,12-15H,4-5,8-10H2/p+1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9642 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -1.85437	SlogP: 1.3215	Reactive groups: 0

Topological Properties
Globularity: 0.0966109	Sterimol/B1: 2.79709	Sterimol/B2: 3.66392	Sterimol/B3: 3.76743
Sterimol/B4: 3.86323	Sterimol/L: 14.25

Surface and Volume Properties
Accessible surface: 440.826	Positive charged surface: 332.882	Negative charged surface: 107.945	Volume: 225.5
Hydrophobic surface: 388.177	Hydrophilic surface: 52.649

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

MMs02228903
NCID-ZINC01567966