MMsINC Database Search


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MMsINC code: MMs02610747

Type: Neutral
Formula: C₂₂H₁₉N₅

SMILES:

n1c(cc(nc1-c1ncccc1)NC(C)c1ccccc1)-c1ccncc1

InChI:

InChI=1/C22H19N5/c1-16(17-7-3-2-4-8-17)25-21-15-20(18-10-13-23-14-11-18)26-22(27-21)19-9-5-6-12-24-19/h2-16H,1H3,(H,25,26,27)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9386 kcal/mol

Physical Properties
Molecular Weight: 353.429 g/mol	logS: -5.02393	SlogP: 4.8692	Reactive groups: 0

Topological Properties
Globularity: 0.0461874	Sterimol/B1: 2.12809	Sterimol/B2: 5.21088	Sterimol/B3: 6.57641
Sterimol/B4: 7.64086	Sterimol/L: 16.5108

Surface and Volume Properties
Accessible surface: 638.713	Positive charged surface: 409.711	Negative charged surface: 224.434	Volume: 352.125
Hydrophobic surface: 541.267	Hydrophilic surface: 97.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.