MMsINC Database Search


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MMsINC code: MMs02086724

Type: Neutral
Formula: C₁₅H₂₁N₃O₃

SMILES:

OC(=O)C(N1CCNCC1)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C15H21N3O3/c1-11-2-4-12(5-3-11)17-14(19)10-13(15(20)21)18-8-6-16-7-9-18/h2-5,13,16H,6-10H2,1H3,(H,17,19)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.778 kcal/mol

Physical Properties
Molecular Weight: 291.351 g/mol	logS: -1.75232	SlogP: 0.68202	Reactive groups: 0

Topological Properties
Globularity: 0.0711932	Sterimol/B1: 3.35104	Sterimol/B2: 3.44947	Sterimol/B3: 4.34497
Sterimol/B4: 6.34613	Sterimol/L: 14.609

Surface and Volume Properties
Accessible surface: 536.315	Positive charged surface: 387.311	Negative charged surface: 149.004	Volume: 281.375
Hydrophobic surface: 390.949	Hydrophilic surface: 145.366

Pharmacophoric Properties
Hydrogen bond donors: 4	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.