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MMsINC code: MMs00534284

Type: Ionized
Formula: C₁₇H₂₃N₄O₂+

SMILES:

O=C(c1ccccc1C(=O)NCC[NH+](CC)CC)c1[nH]ccn1

InChI:

InChI=1/C17H22N4O2/c1-3-21(4-2)12-11-20-17(23)14-8-6-5-7-13(14)15(22)16-18-9-10-19-16/h5-10H,3-4,11-12H2,1-2H3,(H,18,19)(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3174 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -2.56778	SlogP: 0.2952	Reactive groups: 0

Topological Properties
Globularity: 0.0948506	Sterimol/B1: 3.72312	Sterimol/B2: 3.93798	Sterimol/B3: 4.53306
Sterimol/B4: 8.13613	Sterimol/L: 14.8006

Surface and Volume Properties
Accessible surface: 589.496	Positive charged surface: 406.221	Negative charged surface: 183.275	Volume: 321.75
Hydrophobic surface: 413.166	Hydrophilic surface: 176.33

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs00534283
CHEMBLOCK-ZINC02883626