MMsINC Database Search


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MMsINC code: MMs00376058

Type: Ionized
Formula: C₁₇H₂₁N₂O₃+

SMILES:

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

InChI:

InChI=1/C17H20N2O3/c1-18(11-10-14-6-3-2-4-7-14)13-17(20)15-8-5-9-16(12-15)19(21)22/h2-9,12,17,20H,10-11,13H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1811 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -3.649	SlogP: 1.48107	Reactive groups: 0

Topological Properties
Globularity: 0.0599834	Sterimol/B1: 1.969	Sterimol/B2: 3.53151	Sterimol/B3: 3.80961
Sterimol/B4: 7.74532	Sterimol/L: 17.8078

Surface and Volume Properties
Accessible surface: 575.901	Positive charged surface: 343.702	Negative charged surface: 232.2	Volume: 305.125
Hydrophobic surface: 431.48	Hydrophilic surface: 144.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00376057
ASINEX-ZINC04833197