MMsINC Database Search


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MMsINC code: MMs02222339

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O=C1N(N(C)C(=O)c2c1cccc2)CCCCC(=O)NC(C)C

InChI:

InChI=1/C17H23N3O3/c1-12(2)18-15(21)10-6-7-11-20-17(23)14-9-5-4-8-13(14)16(22)19(20)3/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0268 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -2.83837	SlogP: 1.8243	Reactive groups: 0

Topological Properties
Globularity: 0.0352378	Sterimol/B1: 2.99986	Sterimol/B2: 3.79456	Sterimol/B3: 3.88465
Sterimol/B4: 5.57557	Sterimol/L: 19.0755

Surface and Volume Properties
Accessible surface: 592.02	Positive charged surface: 410.305	Negative charged surface: 181.716	Volume: 314.25
Hydrophobic surface: 442.644	Hydrophilic surface: 149.376

Pharmacophoric Properties
Hydrogen bond donors: 1	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.