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MMsINC code: MMs00687644

Type: Neutral
Formula: C₂₄H₂₂N₅+

SMILES:

[nH+]1c2cc(Nc3nnc(c4c3cccc4)-c3ccc(cc3)C)ccc2n(C)c1C

InChI:

InChI=1/C24H21N5/c1-15-8-10-17(11-9-15)23-19-6-4-5-7-20(19)24(28-27-23)26-18-12-13-22-21(14-18)25-16(2)29(22)3/h4-14H,1-3H3,(H,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.289 kcal/mol

Physical Properties
Molecular Weight: 380.475 g/mol	logS: -7.07973	SlogP: 5.32224	Reactive groups: 0

Topological Properties
Globularity: 0.0310325	Sterimol/B1: 2.38	Sterimol/B2: 3.17301	Sterimol/B3: 3.71564
Sterimol/B4: 9.14227	Sterimol/L: 20.3728

Surface and Volume Properties
Accessible surface: 678.114	Positive charged surface: 430.8	Negative charged surface: 237.319	Volume: 383.5
Hydrophobic surface: 564.305	Hydrophilic surface: 113.809

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00687645
CHEMBRIDGE-ZINC01205802