MMsINC Database Search


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MMsINC code: MMs00851616

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3N(CC)c2ccccc2)cc1

InChI:

InChI=1/C20H19N5O/c1-3-24(15-7-5-4-6-8-15)19-18-13-23-25(20(18)22-14-21-19)16-9-11-17(26-2)12-10-16/h4-14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.193 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -5.49295	SlogP: 3.9821	Reactive groups: 0

Topological Properties
Globularity: 0.0663844	Sterimol/B1: 2.26886	Sterimol/B2: 3.58595	Sterimol/B3: 4.7366
Sterimol/B4: 7.64331	Sterimol/L: 18.7257

Surface and Volume Properties
Accessible surface: 605.957	Positive charged surface: 405.626	Negative charged surface: 198.095	Volume: 338.375
Hydrophobic surface: 512.463	Hydrophilic surface: 93.494

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.