MMsINC Database Search


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MMsINC code: MMs00361796

Type: Ionized
Formula: C₁₆H₂₄N₃O₃+

SMILES:

O=C(N1CC[NH+](CC1)Cc1cc([N+](=O)[O-])ccc1)CC(C)C

InChI:

InChI=1/C16H23N3O3/c1-13(2)10-16(20)18-8-6-17(7-9-18)12-14-4-3-5-15(11-14)19(21)22/h3-5,11,13H,6-10,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4906 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -3.47716	SlogP: 1.1344	Reactive groups: 0

Topological Properties
Globularity: 0.0780312	Sterimol/B1: 2.7049	Sterimol/B2: 3.73085	Sterimol/B3: 4.46258
Sterimol/B4: 6.28028	Sterimol/L: 17.4487

Surface and Volume Properties
Accessible surface: 576.664	Positive charged surface: 380.58	Negative charged surface: 196.085	Volume: 308.125
Hydrophobic surface: 409.799	Hydrophilic surface: 166.865

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00361795
ASINEX-ZINC04700774