MMsINC Database Search


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MMsINC code: MMs00483433

Type: Neutral
Formula: C₁₄H₁₉N₃O₅

SMILES:

OC(=O)C(NC(=O)C(NC(=O)CN)Cc1ccccc1)CO

InChI:

InChI=1/C14H19N3O5/c15-7-12(19)16-10(6-9-4-2-1-3-5-9)13(20)17-11(8-18)14(21)22/h1-5,10-11,18H,6-8,15H2,(H,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.449 kcal/mol

Physical Properties
Molecular Weight: 309.322 g/mol	logS: -1.24971	SlogP: -1.76573	Reactive groups: 0

Topological Properties
Globularity: 0.0899497	Sterimol/B1: 3.24347	Sterimol/B2: 3.45197	Sterimol/B3: 3.59136
Sterimol/B4: 8.77885	Sterimol/L: 14.4169

Surface and Volume Properties
Accessible surface: 554.75	Positive charged surface: 368.352	Negative charged surface: 186.398	Volume: 283.375
Hydrophobic surface: 296.506	Hydrophilic surface: 258.244

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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.