MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02825177

Type: Neutral
Formula: C₂₄H₂₀N₄O

SMILES:

O=C1N(Cc2[nH]c3cc(C)c(cc3n2)C)C(=Nc2c1cccc2)c1ccccc1

InChI:

InChI=1/C24H20N4O/c1-15-12-20-21(13-16(15)2)26-22(25-20)14-28-23(17-8-4-3-5-9-17)27-19-11-7-6-10-18(19)24(28)29/h3-13H,14H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5132 kcal/mol

Physical Properties
Molecular Weight: 380.451 g/mol	logS: -6.82062	SlogP: 5.18044	Reactive groups: 0

Topological Properties
Globularity: 0.130694	Sterimol/B1: 2.77282	Sterimol/B2: 5.47032	Sterimol/B3: 5.67051
Sterimol/B4: 7.02942	Sterimol/L: 15.7977

Surface and Volume Properties
Accessible surface: 630.879	Positive charged surface: 372.183	Negative charged surface: 258.697	Volume: 369.625
Hydrophobic surface: 563.811	Hydrophilic surface: 67.068

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.