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MMsINC code: MMs01036817

Type: Ionized
Formula: C₁₈H₂₅N₄O+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5235 kcal/mol

Physical Properties
Molecular Weight: 313.425 g/mol	logS: -3.35602	SlogP: 1.9884	Reactive groups: 0

Topological Properties
Globularity: 0.0343492	Sterimol/B1: 2.3582	Sterimol/B2: 2.96322	Sterimol/B3: 3.4266
Sterimol/B4: 8.78687	Sterimol/L: 17.8666

Surface and Volume Properties
Accessible surface: 608.744	Positive charged surface: 425.072	Negative charged surface: 178.526	Volume: 328.25
Hydrophobic surface: 456.616	Hydrophilic surface: 152.128

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

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Parent related molecule:

MMs01036816
CHEMDIV-ZINC06809304