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MMsINC code: MMs00399512

Type: Ionized
Formula: C₁₆H₂₄N₃O₃+

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1C)C([NH+]1CC(CCC1)C)C

InChI:

InChI=1/C16H23N3O3/c1-11-5-4-8-18(10-11)13(3)16(20)17-15-7-6-14(19(21)22)9-12(15)2/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,17,20)/p+1/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0797 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -3.6943	SlogP: 1.54502	Reactive groups: 0

Topological Properties
Globularity: 0.0712046	Sterimol/B1: 2.03745	Sterimol/B2: 3.29469	Sterimol/B3: 4.26714
Sterimol/B4: 7.18434	Sterimol/L: 16.6509

Surface and Volume Properties
Accessible surface: 562.095	Positive charged surface: 349.245	Negative charged surface: 212.85	Volume: 304.875
Hydrophobic surface: 409.261	Hydrophilic surface: 152.834

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:

MMs00399511
ASINEX-ZINC04902656