MMsINC Database Search


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MMsINC code: MMs02082464

Type: Neutral
Formula: C₁₄H₁₉N₃O₃

SMILES:

O=C(Nc1cc(NC(=O)C)ccc1)C(=O)NCCCC

InChI:

InChI=1/C14H19N3O3/c1-3-4-8-15-13(19)14(20)17-12-7-5-6-11(9-12)16-10(2)18/h5-7,9H,3-4,8H2,1-2H3,(H,15,19)(H,16,18)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1193 kcal/mol

Physical Properties
Molecular Weight: 277.324 g/mol	logS: -3.01319	SlogP: 1.4998	Reactive groups: 0

Topological Properties
Globularity: 0.0170875	Sterimol/B1: 2.57161	Sterimol/B2: 3.28844	Sterimol/B3: 3.61496
Sterimol/B4: 6.64682	Sterimol/L: 17.9875

Surface and Volume Properties
Accessible surface: 560.253	Positive charged surface: 374.611	Negative charged surface: 185.643	Volume: 273
Hydrophobic surface: 384.799	Hydrophilic surface: 175.454

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