MMsINC Database Search


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MMsINC code: MMs01836077

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O(C)c1ccccc1-c1cnc(nc1-c1ccc(OCC(C)=C)cc1O)N

InChI:

InChI=1/C21H21N3O3/c1-13(2)12-27-14-8-9-16(18(25)10-14)20-17(11-23-21(22)24-20)15-6-4-5-7-19(15)26-3/h4-11,25H,1,12H2,2-3H3,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2976 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -5.68391	SlogP: 4.0619	Reactive groups: 0

Topological Properties
Globularity: 0.171529	Sterimol/B1: 2.83034	Sterimol/B2: 5.74557	Sterimol/B3: 6.02684
Sterimol/B4: 6.36418	Sterimol/L: 16.2188

Surface and Volume Properties
Accessible surface: 623.595	Positive charged surface: 433.378	Negative charged surface: 187.305	Volume: 352.5
Hydrophobic surface: 437.422	Hydrophilic surface: 186.173

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.