MMsINC Database Search


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MMsINC code: MMs02041184

Type: Neutral
Formula: C₂₀H₁₇N₅

SMILES:

n1cnc2n(ncc2c1N1CCc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C20H17N5/c1-14-6-8-16(9-7-14)25-20-17(12-23-25)19(21-13-22-20)24-11-10-15-4-2-3-5-18(15)24/h2-9,12-13H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.341 kcal/mol

Physical Properties
Molecular Weight: 327.391 g/mol	logS: -5.77315	SlogP: 3.81809	Reactive groups: 0

Topological Properties
Globularity: 0.0143579	Sterimol/B1: 2.68086	Sterimol/B2: 2.80628	Sterimol/B3: 4.38493
Sterimol/B4: 4.57463	Sterimol/L: 18.562

Surface and Volume Properties
Accessible surface: 575.523	Positive charged surface: 366.656	Negative charged surface: 202.615	Volume: 318.25
Hydrophobic surface: 508.762	Hydrophilic surface: 66.761

Pharmacophoric Properties
Hydrogen bond donors: 0	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.