MMsINC Database Search


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MMsINC code: MMs00088961

Type: Ionized
Formula: C₁₉H₂₅N₂O₃+

SMILES:

OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+](CCO)CCO

InChI:

InChI=1/C19H24N2O3/c22-11-9-20(10-12-23)13-15(24)14-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-8,15,22-24H,9-14H2/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8322 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -2.68135	SlogP: 0.2913	Reactive groups: 0

Topological Properties
Globularity: 0.13597	Sterimol/B1: 2.87158	Sterimol/B2: 3.93451	Sterimol/B3: 4.53033
Sterimol/B4: 9.03606	Sterimol/L: 13.7925

Surface and Volume Properties
Accessible surface: 581.836	Positive charged surface: 420.823	Negative charged surface: 151.738	Volume: 334
Hydrophobic surface: 480.387	Hydrophilic surface: 101.449

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

MMs00088960
ASINEX-ZINC00191785