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MMsINC code: MMs01163874

Type: Ionized
Formula: C₂₁H₂₆FN₄O+

SMILES:

Fc1ccc(N2C(=Nc3c(cccc3)C2=O)C(NCC[NH+](C)C)CC)cc1

InChI:

InChI=1/C21H25FN4O/c1-4-18(23-13-14-25(2)3)20-24-19-8-6-5-7-17(19)21(27)26(20)16-11-9-15(22)10-12-16/h5-12,18,23H,4,13-14H2,1-3H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.014 kcal/mol

Physical Properties
Molecular Weight: 369.464 g/mol	logS: -4.37372	SlogP: 2.0288	Reactive groups: 0

Topological Properties
Globularity: 0.1428	Sterimol/B1: 2.56715	Sterimol/B2: 5.74786	Sterimol/B3: 6.79292
Sterimol/B4: 8.63667	Sterimol/L: 15.7167

Surface and Volume Properties
Accessible surface: 655.704	Positive charged surface: 451.597	Negative charged surface: 204.107	Volume: 372.75
Hydrophobic surface: 536.393	Hydrophilic surface: 119.311

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:

MMs01163873
COMGENEX-ZINC04827296