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MMsINC code: MMs02467111

Type: Neutral
Formula: C₂₄H₃₀N₃+

SMILES:

[NH+](CCCN(CC)c1ccc(cc1)\C=C/c1c2c(ncc1)cccc2)(C)C

InChI:

InChI=1/C24H29N3/c1-4-27(19-7-18-26(2)3)22-14-11-20(12-15-22)10-13-21-16-17-25-24-9-6-5-8-23(21)24/h5-6,8-17H,4,7,18-19H2,1-3H3/p+1/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4578 kcal/mol

Physical Properties
Molecular Weight: 360.525 g/mol	logS: -5.17749	SlogP: 3.7661	Reactive groups: 0

Topological Properties
Globularity: 0.102526	Sterimol/B1: 2.14976	Sterimol/B2: 3.4409	Sterimol/B3: 5.34704
Sterimol/B4: 10.4439	Sterimol/L: 15.1934

Surface and Volume Properties
Accessible surface: 694.221	Positive charged surface: 525.974	Negative charged surface: 165.752	Volume: 399.25
Hydrophobic surface: 586.069	Hydrophilic surface: 108.152

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs02467112
NCID-ZINC05495506