MMsINC Database Search


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MMsINC code: MMs03699230

Type: Neutral
Formula: C₁₈H₂₇N₃O₄

SMILES:

O(C(=O)C(NC(=O)C(NC(=O)N(CC)c1ccccc1)C(C)C)C)C

InChI:

InChI=1/C18H27N3O4/c1-6-21(14-10-8-7-9-11-14)18(24)20-15(12(2)3)16(22)19-13(4)17(23)25-5/h7-13,15H,6H2,1-5H3,(H,19,22)(H,20,24)/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3457 kcal/mol

Physical Properties
Molecular Weight: 349.431 g/mol	logS: -3.28811	SlogP: 1.9248	Reactive groups: 0

Topological Properties
Globularity: 0.123323	Sterimol/B1: 2.5567	Sterimol/B2: 3.38011	Sterimol/B3: 6.51605
Sterimol/B4: 6.92025	Sterimol/L: 18.579

Surface and Volume Properties
Accessible surface: 636.352	Positive charged surface: 432.561	Negative charged surface: 203.79	Volume: 349
Hydrophobic surface: 486.586	Hydrophilic surface: 149.766

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.