MMsINC Database Search


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MMsINC code: MMs03030920

Type: Ionized
Formula: C₁₉H₂₄N₃O₂+

SMILES:

O(C)c1ccc(cc1)Cn1nc(OCC[NH+](C)C)c2c1cccc2

InChI:

InChI=1/C19H23N3O2/c1-21(2)12-13-24-19-17-6-4-5-7-18(17)22(20-19)14-15-8-10-16(23-3)11-9-15/h4-11H,12-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2738 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -3.61503	SlogP: 1.8829	Reactive groups: 0

Topological Properties
Globularity: 0.0804451	Sterimol/B1: 3.03853	Sterimol/B2: 3.80384	Sterimol/B3: 4.87481
Sterimol/B4: 7.545	Sterimol/L: 17.3846

Surface and Volume Properties
Accessible surface: 624.787	Positive charged surface: 475.444	Negative charged surface: 143.476	Volume: 337.875
Hydrophobic surface: 538.595	Hydrophilic surface: 86.192

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03030919
PUBCHEM-ZINC03640184