MMsINC Database Search


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MMsINC code: MMs03897007

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C(N\N=C(/C(C)C)\c1ccccc1)c1ccc(NC(=O)C(C)C)cc1

InChI:

InChI=1/C21H25N3O2/c1-14(2)19(16-8-6-5-7-9-16)23-24-21(26)17-10-12-18(13-11-17)22-20(25)15(3)4/h5-15H,1-4H3,(H,22,25)(H,24,26)/b23-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.568 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.86084	SlogP: 4.0712	Reactive groups: 0

Topological Properties
Globularity: 0.0277982	Sterimol/B1: 2.45393	Sterimol/B2: 3.80916	Sterimol/B3: 3.89842
Sterimol/B4: 6.94404	Sterimol/L: 19.2453

Surface and Volume Properties
Accessible surface: 653.715	Positive charged surface: 402.338	Negative charged surface: 251.377	Volume: 360.5
Hydrophobic surface: 493.696	Hydrophilic surface: 160.019

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.