MMsINC Database Search


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MMsINC code: MMs01417991

Type: Neutral
Formula: C₂₁H₂₂N₄O₃

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NNC(=O)c1cc(C)c(cc1)C)CCC

InChI:

InChI=1/C21H22N4O3/c1-4-11-25-21(28)17-8-6-5-7-16(17)18(24-25)20(27)23-22-19(26)15-10-9-13(2)14(3)12-15/h5-10,12H,4,11H2,1-3H3,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.203 kcal/mol

Physical Properties
Molecular Weight: 378.432 g/mol	logS: -5.78724	SlogP: 2.33454	Reactive groups: 0

Topological Properties
Globularity: 0.0118959	Sterimol/B1: 1.97187	Sterimol/B2: 2.45446	Sterimol/B3: 3.20867
Sterimol/B4: 11.0706	Sterimol/L: 18.1813

Surface and Volume Properties
Accessible surface: 667.065	Positive charged surface: 397.646	Negative charged surface: 269.419	Volume: 361.875
Hydrophobic surface: 511.578	Hydrophilic surface: 155.487

Pharmacophoric Properties
Hydrogen bond donors: 2	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.