MMsINC Database Search


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MMsINC code: MMs01459171

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)NCCC)C(=O)NC1(CCC)c1ccccc1

InChI:

InChI=1/C17H23N3O3/c1-3-10-17(13-8-6-5-7-9-13)15(22)20(16(23)19-17)12-14(21)18-11-4-2/h5-9H,3-4,10-12H2,1-2H3,(H,18,21)(H,19,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8167 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -3.54814	SlogP: 2.0715	Reactive groups: 0

Topological Properties
Globularity: 0.0729226	Sterimol/B1: 2.54956	Sterimol/B2: 3.06402	Sterimol/B3: 4.75664
Sterimol/B4: 9.71986	Sterimol/L: 16.3914

Surface and Volume Properties
Accessible surface: 587.069	Positive charged surface: 386.426	Negative charged surface: 200.643	Volume: 312.5
Hydrophobic surface: 419.395	Hydrophilic surface: 167.674

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.