MMsINC Database Search


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MMsINC code: MMs02828600

Type: Neutral
Formula: C₁₈H₂₇N₃O₅

SMILES:

O(C(=O)C)c1ccc(nc1)CC(NC(OC(C)(C)C)=O)C(=O)NCCC

InChI:

InChI=1/C18H27N3O5/c1-6-9-19-16(23)15(21-17(24)26-18(3,4)5)10-13-7-8-14(11-20-13)25-12(2)22/h7-8,11,15H,6,9-10H2,1-5H3,(H,19,23)(H,21,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0907 kcal/mol

Physical Properties
Molecular Weight: 365.43 g/mol	logS: -2.60078	SlogP: 1.96887	Reactive groups: 0

Topological Properties
Globularity: 0.0755368	Sterimol/B1: 2.39569	Sterimol/B2: 3.2854	Sterimol/B3: 4.36269
Sterimol/B4: 11.0774	Sterimol/L: 17.9321

Surface and Volume Properties
Accessible surface: 689.337	Positive charged surface: 475.922	Negative charged surface: 213.416	Volume: 358.5
Hydrophobic surface: 499.354	Hydrophilic surface: 189.983

Pharmacophoric Properties
Hydrogen bond donors: 2	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.