MMsINC Database Search


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MMsINC code: MMs00781025

Type: Ionized
Formula: C₁₉H₂₅N₂O₃+

SMILES:

OC(C[NH+](C(CCc1ccccc1)C)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H24N2O3/c1-15(11-12-16-7-4-3-5-8-16)20(2)14-19(22)17-9-6-10-18(13-17)21(23)24/h3-10,13,15,19,22H,11-12,14H2,1-2H3/p+1/t15-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0679 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -4.17798	SlogP: 2.25967	Reactive groups: 0

Topological Properties
Globularity: 0.121699	Sterimol/B1: 2.24911	Sterimol/B2: 3.2141	Sterimol/B3: 5.75015
Sterimol/B4: 6.77594	Sterimol/L: 18.5754

Surface and Volume Properties
Accessible surface: 607.475	Positive charged surface: 362.313	Negative charged surface: 245.162	Volume: 338.25
Hydrophobic surface: 462.198	Hydrophilic surface: 145.277

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:

MMs00781024
CHEMBRIDGE-ZINC04729758