MMsINC Database Search


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MMsINC code: MMs02143147

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(Nc1c2cc(nnc2ccc1)C)Nc1ccc(cc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.7 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -6.16638	SlogP: 4.87972	Reactive groups: 0

Topological Properties
Globularity: 0.0405261	Sterimol/B1: 2.19298	Sterimol/B2: 3.20214	Sterimol/B3: 4.20334
Sterimol/B4: 8.03981	Sterimol/L: 18.2111

Surface and Volume Properties
Accessible surface: 607.711	Positive charged surface: 365.119	Negative charged surface: 237.934	Volume: 333.875
Hydrophobic surface: 459.827	Hydrophilic surface: 147.884

Pharmacophoric Properties
Hydrogen bond donors: 2	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.