MMsINC Database Search


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MMsINC code: MMs00109972

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(NCc1cccnc1)\C(=C\c1ccc(N(CC)CC)cc1)\C#N

InChI:

InChI=1/C20H22N4O/c1-3-24(4-2)19-9-7-16(8-10-19)12-18(13-21)20(25)23-15-17-6-5-11-22-14-17/h5-12,14H,3-4,15H2,1-2H3,(H,23,25)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6949 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -3.51538	SlogP: 3.41758	Reactive groups: 0

Topological Properties
Globularity: 0.030879	Sterimol/B1: 3.26841	Sterimol/B2: 3.28329	Sterimol/B3: 3.99681
Sterimol/B4: 6.47456	Sterimol/L: 19.194

Surface and Volume Properties
Accessible surface: 639.513	Positive charged surface: 422.73	Negative charged surface: 216.783	Volume: 343.75
Hydrophobic surface: 460.898	Hydrophilic surface: 178.615

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.