MMsINC Database Search


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MMsINC code: MMs02909209

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C(NCCC(=O)N\N=C\c1ccc(cc1)C(C)C)c1ccccc1

InChI:

InChI=1/C20H23N3O2/c1-15(2)17-10-8-16(9-11-17)14-22-23-19(24)12-13-21-20(25)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3,(H,21,25)(H,23,24)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5369 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -5.097	SlogP: 3.0802	Reactive groups: 0

Topological Properties
Globularity: 0.0111384	Sterimol/B1: 2.37437	Sterimol/B2: 3.00899	Sterimol/B3: 4.87487
Sterimol/B4: 5.62184	Sterimol/L: 22.8729

Surface and Volume Properties
Accessible surface: 671.527	Positive charged surface: 416.748	Negative charged surface: 254.778	Volume: 344
Hydrophobic surface: 506.365	Hydrophilic surface: 165.162

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.