MMsINC Database Search


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MMsINC code: MMs01465738

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)NCC(C)C)C(=O)NC1CCc1ccccc1

InChI:

InChI=1/C17H23N3O3/c1-12(2)10-18-15(21)11-20-16(22)14(19-17(20)23)9-8-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,18,21)(H,19,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5581 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -2.96895	SlogP: 1.31177	Reactive groups: 0

Topological Properties
Globularity: 0.0349626	Sterimol/B1: 2.67285	Sterimol/B2: 3.3019	Sterimol/B3: 3.41765
Sterimol/B4: 5.053	Sterimol/L: 20.1664

Surface and Volume Properties
Accessible surface: 607.467	Positive charged surface: 390.774	Negative charged surface: 216.693	Volume: 315.25
Hydrophobic surface: 422.854	Hydrophilic surface: 184.613

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.