MMsINC Database Search


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MMsINC code: MMs01598381

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0623 kcal/mol

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

Topological Properties
Globularity: 0.0452974	Sterimol/B1: 2.6323	Sterimol/B2: 2.86445	Sterimol/B3: 4.72844
Sterimol/B4: 7.80601	Sterimol/L: 20.1362

Surface and Volume Properties
Accessible surface: 694.068	Positive charged surface: 444.38	Negative charged surface: 249.689	Volume: 384.625
Hydrophobic surface: 454.711	Hydrophilic surface: 239.357

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.