MMsINC Database Search


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MMsINC code: MMs02032173

Type: Neutral
Formula: C₁₄H₂₁N₃O₃

SMILES:

OC(=O)C(NCCN)CC(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C14H21N3O3/c1-9-3-4-10(2)11(7-9)17-13(18)8-12(14(19)20)16-6-5-15/h3-4,7,12,16H,5-6,8,15H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9585 kcal/mol

Physical Properties
Molecular Weight: 279.34 g/mol	logS: -1.55742	SlogP: 0.63354	Reactive groups: 0

Topological Properties
Globularity: 0.0370285	Sterimol/B1: 2.03793	Sterimol/B2: 2.77706	Sterimol/B3: 2.9816
Sterimol/B4: 8.78561	Sterimol/L: 13.8918

Surface and Volume Properties
Accessible surface: 543.415	Positive charged surface: 377.932	Negative charged surface: 165.482	Volume: 275
Hydrophobic surface: 356.078	Hydrophilic surface: 187.337

Pharmacophoric Properties
Hydrogen bond donors: 5	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.