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MMsINC code: MMs01036815

Type: Ionized
Formula: C₁₇H₂₁N₄O+

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCC[NH+]1CCCC1

InChI:

InChI=1/C17H20N4O/c22-17-16-15(13-6-1-2-7-14(13)19-16)18-12-21(17)11-5-10-20-8-3-4-9-20/h1-2,6-7,12,19H,3-5,8-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6267 kcal/mol

Physical Properties
Molecular Weight: 297.382 g/mol	logS: -3.05221	SlogP: 1.3523	Reactive groups: 0

Topological Properties
Globularity: 0.0438307	Sterimol/B1: 2.35969	Sterimol/B2: 4.1307	Sterimol/B3: 4.36988
Sterimol/B4: 4.70754	Sterimol/L: 18.2575

Surface and Volume Properties
Accessible surface: 559.066	Positive charged surface: 402.905	Negative charged surface: 150.296	Volume: 297
Hydrophobic surface: 434.525	Hydrophilic surface: 124.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01036814
CHEMDIV-ZINC06809303