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NCID-ZINC05758429

MMsINC code: MMs02494699

Type: Neutral
Formula: C₂₁H₃₃N₃O₄

SMILES:

OC(=O)C(NC(=O)C(NC(=O)C(N)C(CC)C)Cc1ccccc1)C(CC)C

InChI:

InChI=1/C21H33N3O4/c1-5-13(3)17(22)20(26)23-16(12-15-10-8-7-9-11-15)19(25)24-18(21(27)28)14(4)6-2/h7-11,13-14,16-18H,5-6,12,22H2,1-4H3,(H,23,26)(H,24,25)(H,27,28)/t13-,14+,16+,17+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.074 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.512 g/mol	logS: -3.94419	SlogP: 1.70277	Reactive groups: 0

Topological Properties
Globularity: 0.0849877	Sterimol/B1: 2.03346	Sterimol/B2: 3.77096	Sterimol/B3: 4.62037
Sterimol/B4: 10.6196	Sterimol/L: 16.7852

Surface and Volume Properties
Accessible surface: 674.596	Positive charged surface: 454.176	Negative charged surface: 220.42	Volume: 394.75
Hydrophobic surface: 450.04	Hydrophilic surface: 224.556

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.