MMsINC Database Search


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MMsINC code: MMs01967628

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(CC=C(C)C)c1cc(O)c(cc1)-c1nc(ncc1-c1ccccc1)N

InChI:

InChI=1/C21H21N3O2/c1-14(2)10-11-26-16-8-9-17(19(25)12-16)20-18(13-23-21(22)24-20)15-6-4-3-5-7-15/h3-10,12-13,25H,11H2,1-2H3,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3633 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -6.27738	SlogP: 4.4434	Reactive groups: 0

Topological Properties
Globularity: 0.0826181	Sterimol/B1: 2.0723	Sterimol/B2: 5.38172	Sterimol/B3: 5.69273
Sterimol/B4: 6.4707	Sterimol/L: 17.0498

Surface and Volume Properties
Accessible surface: 628.068	Positive charged surface: 414.616	Negative charged surface: 208.874	Volume: 346
Hydrophobic surface: 457.961	Hydrophilic surface: 170.107

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.