MMsINC Database Search


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MMsINC code: MMs02041556

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O=C1N(CCN(CC)C1=O)CC(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C17H21N3O3/c1-2-18-10-11-19(17(23)16(18)22)12-15(21)20-9-5-7-13-6-3-4-8-14(13)20/h3-4,6,8H,2,5,7,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.201 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -2.47583	SlogP: 0.65647	Reactive groups: 0

Topological Properties
Globularity: 0.0541412	Sterimol/B1: 3.51973	Sterimol/B2: 4.07732	Sterimol/B3: 4.63789
Sterimol/B4: 5.43262	Sterimol/L: 17.0762

Surface and Volume Properties
Accessible surface: 555.325	Positive charged surface: 385.137	Negative charged surface: 170.188	Volume: 303.125
Hydrophobic surface: 443.83	Hydrophilic surface: 111.495

Pharmacophoric Properties
Hydrogen bond donors: 0	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.