MMsINC Database Search


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MMsINC code: MMs01382818

Type: Neutral
Formula: C₂₁H₂₂N₄O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1ccc(cc1)C(=O)N(CC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6267 kcal/mol

Physical Properties
Molecular Weight: 378.432 g/mol	logS: -4.67273	SlogP: 2.9229	Reactive groups: 0

Topological Properties
Globularity: 0.0553117	Sterimol/B1: 2.08765	Sterimol/B2: 3.68011	Sterimol/B3: 4.27898
Sterimol/B4: 7.25322	Sterimol/L: 18.8732

Surface and Volume Properties
Accessible surface: 657.065	Positive charged surface: 417.39	Negative charged surface: 239.675	Volume: 361.375
Hydrophobic surface: 478.786	Hydrophilic surface: 178.279

Pharmacophoric Properties
Hydrogen bond donors: 1	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.