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MMsINC code: MMs00928582

Type: Ionized
Formula: C₂₅H₂₈N₅+

SMILES:

[NH+](CCCNC=1n2c(nc3c2cccc3)C(C#N)=C(C)C=1Cc1ccccc1)(C)C

InChI:

InChI=1/C25H27N5/c1-18-20(16-19-10-5-4-6-11-19)24(27-14-9-15-29(2)3)30-23-13-8-7-12-22(23)28-25(30)21(18)17-26/h4-8,10-13,27H,9,14-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.349 kcal/mol

Physical Properties
Molecular Weight: 398.534 g/mol	logS: -5.18449	SlogP: 2.88245	Reactive groups: 0

Topological Properties
Globularity: 0.154685	Sterimol/B1: 2.20793	Sterimol/B2: 5.7326	Sterimol/B3: 7.14553
Sterimol/B4: 9.86145	Sterimol/L: 16.5335

Surface and Volume Properties
Accessible surface: 709.509	Positive charged surface: 479.256	Negative charged surface: 230.253	Volume: 419.75
Hydrophobic surface: 550.79	Hydrophilic surface: 158.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00928580
CHEMDIV-ZINC04135821