MMsINC Database Search


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MMsINC code: MMs01641156

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O=C(NCC(=O)NNC(=O)c1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H19N3O3/c1-12-8-9-15(10-13(12)2)17(23)19-11-16(22)20-21-18(24)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,23)(H,20,22)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4181 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -4.70381	SlogP: 1.49444	Reactive groups: 0

Topological Properties
Globularity: 0.0034951	Sterimol/B1: 2.3754	Sterimol/B2: 2.51198	Sterimol/B3: 2.62633
Sterimol/B4: 6.25059	Sterimol/L: 20.4636

Surface and Volume Properties
Accessible surface: 612.45	Positive charged surface: 344.007	Negative charged surface: 268.443	Volume: 313.875
Hydrophobic surface: 461.717	Hydrophilic surface: 150.733

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.