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MMsINC code: MMs03310535

Type: Ionized
Formula: C₂₀H₃₃N₄+

SMILES:

[NH+](CCCC(Nc1c2cc(N(C)C)ccc2ncc1)C)(CC)CC

InChI:

InChI=1/C20H32N4/c1-6-24(7-2)14-8-9-16(3)22-20-12-13-21-19-11-10-17(23(4)5)15-18(19)20/h10-13,15-16H,6-9,14H2,1-5H3,(H,21,22)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.582 kcal/mol

Physical Properties
Molecular Weight: 329.512 g/mol	logS: -2.95596	SlogP: 2.8061	Reactive groups: 0

Topological Properties
Globularity: 0.147559	Sterimol/B1: 4.34618	Sterimol/B2: 4.50375	Sterimol/B3: 4.98842
Sterimol/B4: 5.45737	Sterimol/L: 17.2829

Surface and Volume Properties
Accessible surface: 673.146	Positive charged surface: 541.184	Negative charged surface: 127.113	Volume: 372.375
Hydrophobic surface: 572.166	Hydrophilic surface: 100.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03310534
PUBCHEM-ZINC05572626