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MMsINC code: MMs02067075

Type: Ionized
Formula: C₁₆H₂₄N₃O₃+

SMILES:

O=C(Nc1ccccc1C)CC([NH+]1CC[NH+](CC1)C)C(=O)[O-]

InChI:

InChI=1/C16H23N3O3/c1-12-5-3-4-6-13(12)17-15(20)11-14(16(21)22)19-9-7-18(2)8-10-19/h3-6,14H,7-11H2,1-2H3,(H,17,20)(H,21,22)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.062 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -1.78149	SlogP: -3.14468	Reactive groups: 0

Topological Properties
Globularity: 0.0817175	Sterimol/B1: 3.27321	Sterimol/B2: 4.23066	Sterimol/B3: 4.59169
Sterimol/B4: 6.44908	Sterimol/L: 15.5776

Surface and Volume Properties
Accessible surface: 558.557	Positive charged surface: 396.182	Negative charged surface: 162.375	Volume: 309.375
Hydrophobic surface: 420.239	Hydrophilic surface: 138.318

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

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:

MMs02067074
IFLAB-ZINC04939488