MMsINC Database Search


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MMsINC code: MMs03804892

Type: Neutral
Formula: C₁₄H₁₉N₃O₄

SMILES:

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

InChI:

InChI=1/C14H19N3O4/c15-9-13(19)16-7-6-12(18)17-11(14(20)21)8-10-4-2-1-3-5-10/h1-5,11H,6-9,15H2,(H,16,19)(H,17,18)(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5147 kcal/mol

Physical Properties
Molecular Weight: 293.323 g/mol	logS: -1.33417	SlogP: -0.73653	Reactive groups: 0

Topological Properties
Globularity: 0.0631977	Sterimol/B1: 2.54263	Sterimol/B2: 3.25362	Sterimol/B3: 3.79457
Sterimol/B4: 9.28169	Sterimol/L: 15.7103

Surface and Volume Properties
Accessible surface: 562.966	Positive charged surface: 369.921	Negative charged surface: 193.045	Volume: 277.5
Hydrophobic surface: 327.343	Hydrophilic surface: 235.623

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