MMsINC Database Search


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MMsINC code: MMs00391106

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O=C1N(C(=O)CC1NC1CCCC1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H21N3O3/c1-11(21)18-13-6-8-14(9-7-13)20-16(22)10-15(17(20)23)19-12-4-2-3-5-12/h6-9,12,15,19H,2-5,10H2,1H3,(H,18,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7744 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -2.83136	SlogP: 1.8091	Reactive groups: 0

Topological Properties
Globularity: 0.0516344	Sterimol/B1: 2.79075	Sterimol/B2: 3.49624	Sterimol/B3: 3.57492
Sterimol/B4: 6.93374	Sterimol/L: 18.1894

Surface and Volume Properties
Accessible surface: 572.69	Positive charged surface: 378.318	Negative charged surface: 194.372	Volume: 302.75
Hydrophobic surface: 447.057	Hydrophilic surface: 125.633

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.