MMsINC Database Search


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MMsINC code: MMs00759206

Type: Ionized
Formula: C₁₈H₁₉N₂O₃+

SMILES:

O1CC[NH+](CC1)CCN1C(=O)c2c3c(cccc3ccc2)C1=O

InChI:

InChI=1/C18H18N2O3/c21-17-14-5-1-3-13-4-2-6-15(16(13)14)18(22)20(17)8-7-19-9-11-23-12-10-19/h1-6H,7-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.829 kcal/mol

Physical Properties
Molecular Weight: 311.361 g/mol	logS: -3.97759	SlogP: 0.3509	Reactive groups: 0

Topological Properties
Globularity: 0.045261	Sterimol/B1: 2.42889	Sterimol/B2: 3.0629	Sterimol/B3: 3.58522
Sterimol/B4: 7.30573	Sterimol/L: 15.6856

Surface and Volume Properties
Accessible surface: 535.32	Positive charged surface: 363.095	Negative charged surface: 161.154	Volume: 298.375
Hydrophobic surface: 437.227	Hydrophilic surface: 98.093

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00759205
CHEMBRIDGE-ZINC04012881