MMsINC Database Search


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MMsINC code: MMs02610793

Type: Neutral
Formula: C₂₂H₁₉N₅

SMILES:

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

InChI:

InChI=1/C22H19N5/c1-16(17-5-3-2-4-6-17)25-21-15-20(18-7-11-23-12-8-18)26-22(27-21)19-9-13-24-14-10-19/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)=69.6708 kcal/mol

Physical Properties
Molecular Weight: 353.429 g/mol	logS: -5.05513	SlogP: 4.8692	Reactive groups: 0

Topological Properties
Globularity: 0.0466694	Sterimol/B1: 2.12549	Sterimol/B2: 5.21025	Sterimol/B3: 6.33287
Sterimol/B4: 8.03396	Sterimol/L: 16.5046

Surface and Volume Properties
Accessible surface: 635.25	Positive charged surface: 413.444	Negative charged surface: 212.943	Volume: 350.75
Hydrophobic surface: 536.511	Hydrophilic surface: 98.739

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.