MMsINC Database Search


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MMsINC code: MMs02261982

Type: Neutral
Formula: C₂₅H₂₁N₅

SMILES:

n1c(nc2n(Nc3ccccc3)c(nc2c1CC)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H21N5/c1-2-21-22-25(28-23(26-21)18-12-6-3-7-13-18)30(29-20-16-10-5-11-17-20)24(27-22)19-14-8-4-9-15-19/h3-17,29H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.434 kcal/mol

Physical Properties
Molecular Weight: 391.478 g/mol	logS: -8.77358	SlogP: 5.59787	Reactive groups: 0

Topological Properties
Globularity: 0.0745552	Sterimol/B1: 2.50428	Sterimol/B2: 3.2295	Sterimol/B3: 4.68183
Sterimol/B4: 11.5412	Sterimol/L: 17.1551

Surface and Volume Properties
Accessible surface: 687.106	Positive charged surface: 403.895	Negative charged surface: 277.587	Volume: 392.125
Hydrophobic surface: 622.202	Hydrophilic surface: 64.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.