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MMsINC code: MMs03704321

Type: Ionized
Formula: C₂₃H₂₃N₄+

SMILES:

[NH+]1(CCNCC1)C(c1cc2c(cc1)cncc2)c1cc2c(nc1)cccc2

InChI:

InChI=1/C23H22N4/c1-2-4-22-18(3-1)14-21(16-26-22)23(27-11-9-24-10-12-27)19-5-6-20-15-25-8-7-17(20)13-19/h1-8,13-16,23-24H,9-12H2/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.997 kcal/mol

Physical Properties
Molecular Weight: 355.465 g/mol	logS: -4.1239	SlogP: 2.456	Reactive groups: 0

Topological Properties
Globularity: 0.176855	Sterimol/B1: 3.01653	Sterimol/B2: 3.42003	Sterimol/B3: 5.27047
Sterimol/B4: 9.26133	Sterimol/L: 15.2163

Surface and Volume Properties
Accessible surface: 621.558	Positive charged surface: 436.402	Negative charged surface: 170.599	Volume: 364.125
Hydrophobic surface: 539.591	Hydrophilic surface: 81.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03704320
PUBCHEM-ZINC06393427