MMsINC Database Search


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MMsINC code: MMs01276845

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O(C(=O)c1c2CC(CCc2nc2c1cccc2)C)CC(=O)NC(=O)N

InChI:

InChI=1/C18H19N3O4/c1-10-6-7-14-12(8-10)16(11-4-2-3-5-13(11)20-14)17(23)25-9-15(22)21-18(19)24/h2-5,10H,6-9H2,1H3,(H3,19,21,22,24)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7861 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.46627	SlogP: 1.71124	Reactive groups: 0

Topological Properties
Globularity: 0.0646286	Sterimol/B1: 2.22172	Sterimol/B2: 3.79386	Sterimol/B3: 4.00614
Sterimol/B4: 11.2332	Sterimol/L: 15.782

Surface and Volume Properties
Accessible surface: 591.19	Positive charged surface: 376.367	Negative charged surface: 210.016	Volume: 310.75
Hydrophobic surface: 358.581	Hydrophilic surface: 232.609

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