MMsINC Database Search


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MMsINC code: MMs01598382

Type: Neutral
Formula: C₂₁H₂₉N₃O₄

SMILES:

O=C1N(CC(C)C)C(=O)N(CC(=O)NC(C)c2ccc(cc2)CC(C)C)C1=O

InChI:

InChI=1/C21H29N3O4/c1-13(2)10-16-6-8-17(9-7-16)15(5)22-18(25)12-24-20(27)19(26)23(21(24)28)11-14(3)4/h6-9,13-15H,10-12H2,1-5H3,(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1819 kcal/mol

Physical Properties
Molecular Weight: 387.48 g/mol	logS: -5.33382	SlogP: 2.60457	Reactive groups: 0

Topological Properties
Globularity: 0.0397722	Sterimol/B1: 2.75611	Sterimol/B2: 3.80811	Sterimol/B3: 5.01766
Sterimol/B4: 5.03892	Sterimol/L: 22.0597

Surface and Volume Properties
Accessible surface: 694.338	Positive charged surface: 444.709	Negative charged surface: 249.629	Volume: 386
Hydrophobic surface: 455.089	Hydrophilic surface: 239.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.