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MMsINC code: MMs02232993

Type: Neutral
Formula: C₂₃H₂₇N₃+2

SMILES:

[nH+]1c2c(ccc3c2cc2c(c3)cccc2)c(NCCC[NH+](C)C)cc1C

InChI:

InChI=1/C23H25N3/c1-16-13-22(24-11-6-12-26(2)3)20-10-9-19-14-17-7-4-5-8-18(17)15-21(19)23(20)25-16/h4-5,7-10,13-15H,6,11-12H2,1-3H3,(H,24,25)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3841 kcal/mol

Physical Properties
Molecular Weight: 345.49 g/mol	logS: -5.88991	SlogP: 3.21522	Reactive groups: 0

Topological Properties
Globularity: 0.0126313	Sterimol/B1: 1.969	Sterimol/B2: 3.1498	Sterimol/B3: 3.28062
Sterimol/B4: 8.92097	Sterimol/L: 20.712

Surface and Volume Properties
Accessible surface: 663.518	Positive charged surface: 463.229	Negative charged surface: 172.611	Volume: 371
Hydrophobic surface: 572.616	Hydrophilic surface: 90.902

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02232994
NCID-ZINC01573591