MMsINC Database Search


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MMsINC code: MMs00921133

Type: Neutral
Formula: C₂₀H₁₇N₅

SMILES:

n1cnc2n(ncc2c1N1CCCc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C20H17N5/c1-2-9-16(10-3-1)25-20-17(13-23-25)19(21-14-22-20)24-12-6-8-15-7-4-5-11-18(15)24/h1-5,7,9-11,13-14H,6,8,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.947 kcal/mol

Physical Properties
Molecular Weight: 327.391 g/mol	logS: -5.501	SlogP: 3.89977	Reactive groups: 0

Topological Properties
Globularity: 0.104329	Sterimol/B1: 2.94139	Sterimol/B2: 4.82351	Sterimol/B3: 5.07896
Sterimol/B4: 5.55158	Sterimol/L: 16.3598

Surface and Volume Properties
Accessible surface: 563.352	Positive charged surface: 359.675	Negative charged surface: 202.174	Volume: 317.875
Hydrophobic surface: 495.125	Hydrophilic surface: 68.227

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.