MMsINC Database Search


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MMsINC code: MMs03011586

Type: Ionized
Formula: C₁₈H₂₃N₂O₂+

SMILES:

Oc1ccccc1N1CC[NH+](CC1)CC(O)c1ccccc1

InChI:

InChI=1/C18H22N2O2/c21-17-9-5-4-8-16(17)20-12-10-19(11-13-20)14-18(22)15-6-2-1-3-7-15/h1-9,18,21-22H,10-14H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.599 kcal/mol

Physical Properties
Molecular Weight: 299.394 g/mol	logS: -2.53804	SlogP: 0.9262	Reactive groups: 0

Topological Properties
Globularity: 0.045054	Sterimol/B1: 2.47883	Sterimol/B2: 3.6828	Sterimol/B3: 4.22472
Sterimol/B4: 4.36796	Sterimol/L: 18.4103

Surface and Volume Properties
Accessible surface: 561.763	Positive charged surface: 396.236	Negative charged surface: 165.527	Volume: 310.875
Hydrophobic surface: 470.529	Hydrophilic surface: 91.234

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03011585
PUBCHEM-ZINC03312235