MMsINC Database Search


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MMsINC code: MMs02650421

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C17H21N3O3/c1-5-22-14-8-7-13(10-15(14)23-6-2)16(21)20-17-18-11(3)9-12(4)19-17/h7-10H,5-6H2,1-4H3,(H,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0523 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -4.24143	SlogP: 3.14314	Reactive groups: 0

Topological Properties
Globularity: 0.0106425	Sterimol/B1: 2.37737	Sterimol/B2: 2.5219	Sterimol/B3: 2.54016
Sterimol/B4: 8.96715	Sterimol/L: 17.1563

Surface and Volume Properties
Accessible surface: 623.243	Positive charged surface: 431.751	Negative charged surface: 191.492	Volume: 309
Hydrophobic surface: 496.262	Hydrophilic surface: 126.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.