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MMsINC code: MMs02905850

Type: Ionized
Formula: C₁₄H₂₁N₃O₂+2

SMILES:

O(C(=O)CCC[NH3+])c1cc2c([nH]cc2CC[NH3+])cc1

InChI:

InChI=1/C14H19N3O2/c15-6-1-2-14(18)19-11-3-4-13-12(8-11)10(5-7-16)9-17-13/h3-4,8-9,17H,1-2,5-7,15-16H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6026 kcal/mol

Physical Properties
Molecular Weight: 263.341 g/mol	logS: -1.4736	SlogP: -0.12023	Reactive groups: 0

Topological Properties
Globularity: 0.0419697	Sterimol/B1: 2.40052	Sterimol/B2: 2.97246	Sterimol/B3: 3.6203
Sterimol/B4: 8.08795	Sterimol/L: 15.7084

Surface and Volume Properties
Accessible surface: 550.382	Positive charged surface: 432.07	Negative charged surface: 112.954	Volume: 266.25
Hydrophobic surface: 304.872	Hydrophilic surface: 245.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs02905849
PUBCHEM-ZINC02606247