MMsINC Database Search


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MMsINC code: MMs00873571

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1C)C)Cc1ccccc1

InChI:

InChI=1/C20H19N5/c1-14-8-9-18(15(2)10-14)24-19-17-11-23-25(20(17)22-13-21-19)12-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5189 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -5.56284	SlogP: 4.50144	Reactive groups: 0

Topological Properties
Globularity: 0.0672097	Sterimol/B1: 3.46187	Sterimol/B2: 3.84607	Sterimol/B3: 4.45459
Sterimol/B4: 5.91759	Sterimol/L: 17.6072

Surface and Volume Properties
Accessible surface: 597.061	Positive charged surface: 394.377	Negative charged surface: 197.126	Volume: 327.625
Hydrophobic surface: 525.836	Hydrophilic surface: 71.225

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.