MMsINC Database Search


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MMsINC code: MMs00067301

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(CC)c1ccc(N2C(=O)C(NCc3cccnc3)CC2=O)cc1

InChI:

InChI=1/C18H19N3O3/c1-2-24-15-7-5-14(6-8-15)21-17(22)10-16(18(21)23)20-12-13-4-3-9-19-11-13/h3-9,11,16,20H,2,10,12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7786 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -2.55334	SlogP: 2.1684	Reactive groups: 0

Topological Properties
Globularity: 0.0513227	Sterimol/B1: 3.64745	Sterimol/B2: 3.76726	Sterimol/B3: 3.79036
Sterimol/B4: 6.78912	Sterimol/L: 18.5019

Surface and Volume Properties
Accessible surface: 594.112	Positive charged surface: 397.542	Negative charged surface: 196.57	Volume: 311.375
Hydrophobic surface: 464.876	Hydrophilic surface: 129.236

Pharmacophoric Properties
Hydrogen bond donors: 1	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.