MMsINC Database Search


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MMsINC code: MMs03107909

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O(C)c1ccccc1CNc1ncncc1-c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H22N4O/c1-24(2)17-10-8-15(9-11-17)18-13-21-14-23-20(18)22-12-16-6-4-5-7-19(16)25-3/h4-11,13-14H,12H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6714 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -4.56753	SlogP: 4.0967	Reactive groups: 0

Topological Properties
Globularity: 0.18961	Sterimol/B1: 4.00525	Sterimol/B2: 4.06693	Sterimol/B3: 5.81971
Sterimol/B4: 8.62868	Sterimol/L: 13.1314

Surface and Volume Properties
Accessible surface: 613.093	Positive charged surface: 463.657	Negative charged surface: 145.463	Volume: 341
Hydrophobic surface: 541.64	Hydrophilic surface: 71.453

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.