MMsINC Database Search


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MMsINC code: MMs03027477

Type: Ionized
Formula: C₁₂H₂₀N₃O₂+

SMILES:

O(CC[NH+](CC)CC)c1ncc(cc1)C(=O)N

InChI:

InChI=1/C12H19N3O2/c1-3-15(4-2)7-8-17-11-6-5-10(9-14-11)12(13)16/h5-6,9H,3-4,7-8H2,1-2H3,(H2,13,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4293 kcal/mol

Physical Properties
Molecular Weight: 238.311 g/mol	logS: -1.26842	SlogP: -0.516	Reactive groups: 0

Topological Properties
Globularity: 0.076096	Sterimol/B1: 2.09593	Sterimol/B2: 2.52442	Sterimol/B3: 4.60695
Sterimol/B4: 6.12906	Sterimol/L: 15.4383

Surface and Volume Properties
Accessible surface: 496.757	Positive charged surface: 373.575	Negative charged surface: 123.182	Volume: 247.875
Hydrophobic surface: 310.949	Hydrophilic surface: 185.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03027476
PUBCHEM-ZINC03631022