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MMsINC code: MMs01036825

Type: Ionized
Formula: C₁₈H₂₅N₄O+

SMILES:

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

InChI:

InChI=1/C18H24N4O/c1-3-4-10-21(2)11-7-12-22-13-19-16-14-8-5-6-9-15(14)20-17(16)18(22)23/h5-6,8-9,13,20H,3-4,7,10-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6629 kcal/mol

Physical Properties
Molecular Weight: 313.425 g/mol	logS: -3.54403	SlogP: 1.9884	Reactive groups: 0

Topological Properties
Globularity: 0.0409232	Sterimol/B1: 2.79187	Sterimol/B2: 2.95025	Sterimol/B3: 4.44647
Sterimol/B4: 5.95186	Sterimol/L: 20.4013

Surface and Volume Properties
Accessible surface: 617.15	Positive charged surface: 445.223	Negative charged surface: 165.861	Volume: 326.625
Hydrophobic surface: 462.98	Hydrophilic surface: 154.17

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:

MMs01036824
CHEMDIV-ZINC06809309