MMsINC Database Search


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MMsINC code: MMs01399104

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)NC(=O)NCC(C)C

InChI:

InChI=1/C18H21N3O4/c1-11(2)9-19-18(24)21-16(22)10-25-17(23)14-8-12(3)20-15-7-5-4-6-13(14)15/h4-8,11H,9-10H2,1-3H3,(H2,19,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4186 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -3.80039	SlogP: 2.18182	Reactive groups: 0

Topological Properties
Globularity: 0.0105578	Sterimol/B1: 1.969	Sterimol/B2: 2.84383	Sterimol/B3: 3.18659
Sterimol/B4: 8.81136	Sterimol/L: 20.6229

Surface and Volume Properties
Accessible surface: 637.614	Positive charged surface: 410.434	Negative charged surface: 222.137	Volume: 327.375
Hydrophobic surface: 448.609	Hydrophilic surface: 189.005

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.