MMsINC Database Search


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MMsINC code: MMs03233241

Type: Neutral
Formula: C₂₅H₂₄N₄

SMILES:

n1c2c(n(Cc3ccccc3)c1\N=C\C=C\c1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C25H24N4/c1-28(2)22-16-14-20(15-17-22)11-8-18-26-25-27-23-12-6-7-13-24(23)29(25)19-21-9-4-3-5-10-21/h3-18H,19H2,1-2H3/b11-8+,26-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8115 kcal/mol

Physical Properties
Molecular Weight: 380.495 g/mol	logS: -6.4262	SlogP: 5.8327	Reactive groups: 0

Topological Properties
Globularity: 0.0285326	Sterimol/B1: 3.30583	Sterimol/B2: 4.03118	Sterimol/B3: 5.23129
Sterimol/B4: 6.74111	Sterimol/L: 20.4038

Surface and Volume Properties
Accessible surface: 708.549	Positive charged surface: 449.963	Negative charged surface: 258.586	Volume: 397.25
Hydrophobic surface: 650.846	Hydrophilic surface: 57.703

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.