MMsINC Database Search


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MMsINC code: MMs01419879

Type: Neutral
Formula: C₁₅H₂₁N₃O₄

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)C(C(=O)NC(=O)NCC)C

InChI:

InChI=1/C15H21N3O4/c1-5-16-15(21)17-13(19)10(2)22-14(20)11-6-8-12(9-7-11)18(3)4/h6-10H,5H2,1-4H3,(H2,16,17,19,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3746 kcal/mol

Physical Properties
Molecular Weight: 307.35 g/mol	logS: -2.74954	SlogP: 1.1436	Reactive groups: 0

Topological Properties
Globularity: 0.0257988	Sterimol/B1: 2.67806	Sterimol/B2: 3.43372	Sterimol/B3: 4.42187
Sterimol/B4: 5.0025	Sterimol/L: 20.2666

Surface and Volume Properties
Accessible surface: 593.096	Positive charged surface: 424.061	Negative charged surface: 169.035	Volume: 297.5
Hydrophobic surface: 422.182	Hydrophilic surface: 170.914

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.