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MMsINC code: MMs03718891

Type: Ionized
Formula: C₂₀H₃₁N₄O+

SMILES:

O=C(N)c1c(-c2ncccc2)c(n(CCC[NH+](C)C)c1C)CCCC

InChI:

InChI=1/C20H30N4O/c1-5-6-11-17-19(16-10-7-8-12-22-16)18(20(21)25)15(2)24(17)14-9-13-23(3)4/h7-8,10,12H,5-6,9,11,13-14H2,1-4H3,(H2,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8001 kcal/mol

Physical Properties
Molecular Weight: 343.495 g/mol	logS: -3.04553	SlogP: 2.10099	Reactive groups: 0

Topological Properties
Globularity: 0.142831	Sterimol/B1: 2.53083	Sterimol/B2: 2.64462	Sterimol/B3: 6.45336
Sterimol/B4: 11.459	Sterimol/L: 16.6043

Surface and Volume Properties
Accessible surface: 665.372	Positive charged surface: 525.842	Negative charged surface: 139.53	Volume: 373.25
Hydrophobic surface: 481.978	Hydrophilic surface: 183.394

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:

MMs03718890
PUBCHEM-ZINC06417756