MMsINC Database Search


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MMsINC code: MMs00684243

Type: Neutral
Formula: C₂₂H₂₁N₅

SMILES:

n1c(cc(nc1Nc1nc(c2cc(C)c(cc2n1)C)C)C)-c1ccccc1

InChI:

InChI=1/C22H21N5/c1-13-10-18-16(4)24-22(26-20(18)11-14(13)2)27-21-23-15(3)12-19(25-21)17-8-6-5-7-9-17/h5-12H,1-4H3,(H,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7216 kcal/mol

Physical Properties
Molecular Weight: 355.445 g/mol	logS: -7.83088	SlogP: 5.06408	Reactive groups: 0

Topological Properties
Globularity: 0.00530454	Sterimol/B1: 2.51178	Sterimol/B2: 2.5174	Sterimol/B3: 4.83539
Sterimol/B4: 5.53128	Sterimol/L: 19.4717

Surface and Volume Properties
Accessible surface: 634.365	Positive charged surface: 381.422	Negative charged surface: 242.041	Volume: 357.25
Hydrophobic surface: 548.573	Hydrophilic surface: 85.792

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.