MMsINC Database Search


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MMsINC code: MMs00168388

Type: Neutral
Formula: C₂₂H₂₁N₅

SMILES:

n1c(nc(-n2nc(cc2C)C)cc1Nc1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C22H21N5/c1-15-9-11-19(12-10-15)23-20-14-21(27-17(3)13-16(2)26-27)25-22(24-20)18-7-5-4-6-8-18/h4-14H,1-3H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1778 kcal/mol

Physical Properties
Molecular Weight: 355.445 g/mol	logS: -6.47085	SlogP: 4.99816	Reactive groups: 0

Topological Properties
Globularity: 0.0255846	Sterimol/B1: 2.85396	Sterimol/B2: 3.25949	Sterimol/B3: 4.11522
Sterimol/B4: 8.60209	Sterimol/L: 17.4867

Surface and Volume Properties
Accessible surface: 640.176	Positive charged surface: 373.35	Negative charged surface: 261.271	Volume: 358.75
Hydrophobic surface: 572.401	Hydrophilic surface: 67.775

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.