MMsINC Database Search


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MMsINC code: MMs00803641

Type: Ionized
Formula: C₁₃H₂₃N₂O+

SMILES:

OCC([NH2+]Cc1ccc(N(C)C)cc1)CC

InChI:

InChI=1/C13H22N2O/c1-4-12(10-16)14-9-11-5-7-13(8-6-11)15(2)3/h5-8,12,14,16H,4,9-10H2,1-3H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1421 kcal/mol

Physical Properties
Molecular Weight: 223.34 g/mol	logS: -1.35484	SlogP: 0.8533	Reactive groups: 0

Topological Properties
Globularity: 0.0824241	Sterimol/B1: 2.44691	Sterimol/B2: 3.32752	Sterimol/B3: 4.12392
Sterimol/B4: 5.1579	Sterimol/L: 15.3516

Surface and Volume Properties
Accessible surface: 498.587	Positive charged surface: 407.663	Negative charged surface: 90.924	Volume: 252.5
Hydrophobic surface: 417.914	Hydrophilic surface: 80.673

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

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:

MMs00803640
CHEMBRIDGE-ZINC04856299