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MMsINC code: MMs00371971

Type: Ionized
Formula: C₁₈H₂₃N₂O₃+

SMILES:

OC(C[NH2+]C(CCc1ccccc1)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H22N2O3/c1-14(10-11-15-6-3-2-4-7-15)19-13-18(21)16-8-5-9-17(12-16)20(22)23/h2-9,12,14,18-19,21H,10-11,13H2,1H3/p+1/t14-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4118 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -4.04703	SlogP: 2.30837	Reactive groups: 0

Topological Properties
Globularity: 0.0761012	Sterimol/B1: 1.969	Sterimol/B2: 3.37569	Sterimol/B3: 4.49124
Sterimol/B4: 6.89116	Sterimol/L: 19.3017

Surface and Volume Properties
Accessible surface: 602.73	Positive charged surface: 351.64	Negative charged surface: 251.091	Volume: 319.125
Hydrophobic surface: 455.67	Hydrophilic surface: 147.06

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

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Parent related molecule:

MMs00371970
ASINEX-ZINC04811452