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MMsINC code: MMs01881935

Type: Tautomer
Formula: C₂₈H₂₄N₄

SMILES:

n12c(nc3c1cccc3)C(C#N)=C(C)C(Cc1ccccc1)=C2NCCc1ccccc1

InChI:

InChI=1/C28H24N4/c1-20-23(18-22-12-6-3-7-13-22)27(30-17-16-21-10-4-2-5-11-21)32-26-15-9-8-14-25(26)31-28(32)24(20)19-29/h2-15,30H,16-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.418 kcal/mol

Physical Properties
Molecular Weight: 416.528 g/mol	logS: -6.93859	SlogP: 5.59052	Reactive groups: 0

Topological Properties
Globularity: 0.163889	Sterimol/B1: 2.25294	Sterimol/B2: 5.82778	Sterimol/B3: 6.72511
Sterimol/B4: 6.86983	Sterimol/L: 16.4244

Surface and Volume Properties
Accessible surface: 682.811	Positive charged surface: 363.703	Negative charged surface: 319.108	Volume: 421.5
Hydrophobic surface: 584.563	Hydrophilic surface: 98.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Parent related molecule:

MMs01881934
IBS-ZINC04160101