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MMsINC code: MMs01932038

Type: Ionized
Formula: C₁₆H₂₂N₅O+

SMILES:

O(CC)c1cc2c3ncnc(NCC[NH+](C)C)c3[nH]c2cc1

InChI:

InChI=1/C16H21N5O/c1-4-22-11-5-6-13-12(9-11)14-15(20-13)16(19-10-18-14)17-7-8-21(2)3/h5-6,9-10,20H,4,7-8H2,1-3H3,(H,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8581 kcal/mol

Physical Properties
Molecular Weight: 300.386 g/mol	logS: -2.75193	SlogP: 1.0662	Reactive groups: 0

Topological Properties
Globularity: 0.013628	Sterimol/B1: 2.8802	Sterimol/B2: 3.29247	Sterimol/B3: 4.59374
Sterimol/B4: 5.20562	Sterimol/L: 20.2307

Surface and Volume Properties
Accessible surface: 597.599	Positive charged surface: 473.974	Negative charged surface: 117.397	Volume: 304.625
Hydrophobic surface: 407.623	Hydrophilic surface: 189.976

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01932037
IBS-ZINC05216047