MMsINC Database Search


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MMsINC code: MMs01878806

Type: Neutral
Formula: C₁₆H₂₇N₃O₄

SMILES:

OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C1NCCC1)C(C)C

InChI:

InChI=1/C16H27N3O4/c1-10(2)13(16(22)23)18-14(20)11-5-8-19(9-6-11)15(21)12-4-3-7-17-12/h10-13,17H,3-9H2,1-2H3,(H,18,20)(H,22,23)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8127 kcal/mol

Physical Properties
Molecular Weight: 325.409 g/mol	logS: -1.18446	SlogP: 0.2024	Reactive groups: 0

Topological Properties
Globularity: 0.0984212	Sterimol/B1: 2.20006	Sterimol/B2: 3.92249	Sterimol/B3: 5.35741
Sterimol/B4: 6.24848	Sterimol/L: 16.6914

Surface and Volume Properties
Accessible surface: 570.433	Positive charged surface: 420.687	Negative charged surface: 149.746	Volume: 316.5
Hydrophobic surface: 367.257	Hydrophilic surface: 203.176

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.