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MMsINC code: MMs01836885

Type: Ionized
Formula: C₁₆H₂₁N₄O₂+

SMILES:

O(CC)c1cc2c3N=CN(CC[NH+](C)C)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C16H20N4O2/c1-4-22-11-5-6-13-12(9-11)14-15(18-13)16(21)20(10-17-14)8-7-19(2)3/h5-6,9-10,18H,4,7-8H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8784 kcal/mol

Physical Properties
Molecular Weight: 301.37 g/mol	logS: -2.67565	SlogP: 0.8267	Reactive groups: 0

Topological Properties
Globularity: 0.0276301	Sterimol/B1: 2.41759	Sterimol/B2: 3.24427	Sterimol/B3: 3.63868
Sterimol/B4: 6.13054	Sterimol/L: 19.2515

Surface and Volume Properties
Accessible surface: 576.593	Positive charged surface: 439.888	Negative charged surface: 131.297	Volume: 298.875
Hydrophobic surface: 389.492	Hydrophilic surface: 187.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01836884
IBS-ZINC02339573