MMsINC Database Search


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MMsINC code: MMs03827480

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O(C)c1cc(NC(=O)C(NC(=O)Cc2ccncc2)CO)ccc1

InChI:

InChI=1/C17H19N3O4/c1-24-14-4-2-3-13(10-14)19-17(23)15(11-21)20-16(22)9-12-5-7-18-8-6-12/h2-8,10,15,21H,9,11H2,1H3,(H,19,23)(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2624 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -2.17861	SlogP: 0.74847	Reactive groups: 0

Topological Properties
Globularity: 0.0294508	Sterimol/B1: 3.13264	Sterimol/B2: 3.45032	Sterimol/B3: 4.27249
Sterimol/B4: 4.79638	Sterimol/L: 19.7349

Surface and Volume Properties
Accessible surface: 602.348	Positive charged surface: 444.1	Negative charged surface: 158.248	Volume: 308.5
Hydrophobic surface: 462.714	Hydrophilic surface: 139.634

Pharmacophoric Properties
Hydrogen bond donors: 3	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.