MMsINC Database Search


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MMsINC code: MMs03478179

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

OCC(NC(=O)Cc1ccncc1)C(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C18H21N3O3/c1-21(12-15-5-3-2-4-6-15)18(24)16(13-22)20-17(23)11-14-7-9-19-10-8-14/h2-10,16,22H,11-13H2,1H3,(H,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2624 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -1.96628	SlogP: 1.02617	Reactive groups: 0

Topological Properties
Globularity: 0.0777692	Sterimol/B1: 2.47205	Sterimol/B2: 2.65322	Sterimol/B3: 4.6218
Sterimol/B4: 6.30966	Sterimol/L: 17.7232

Surface and Volume Properties
Accessible surface: 597.952	Positive charged surface: 434.339	Negative charged surface: 163.613	Volume: 319.75
Hydrophobic surface: 477.119	Hydrophilic surface: 120.833

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.