MMsINC Database Search


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MMsINC code: MMs01640362

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

O=C1N(CC(=O)N(CC=C)CC=C)C(=O)NC1(C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H27N3O3/c1-6-12-23(13-7-2)18(25)14-24-19(26)21(5,22-20(24)27)17-10-8-16(9-11-17)15(3)4/h6-11,15H,1-2,12-14H2,3-5H3,(H,22,27)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8653 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -4.693	SlogP: 3.0891	Reactive groups: 0

Topological Properties
Globularity: 0.0528414	Sterimol/B1: 3.03144	Sterimol/B2: 4.89151	Sterimol/B3: 5.093
Sterimol/B4: 5.69516	Sterimol/L: 19.1428

Surface and Volume Properties
Accessible surface: 672.336	Positive charged surface: 406.972	Negative charged surface: 265.365	Volume: 375.375
Hydrophobic surface: 404.994	Hydrophilic surface: 267.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.