MMsINC Database Search


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MMsINC code: MMs00896845

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NCCCOC

InChI:

InChI=1/C17H24N2O3/c1-13-4-6-14(7-5-13)12-19-15(8-9-16(19)20)17(21)18-10-3-11-22-2/h4-7,15H,3,8-12H2,1-2H3,(H,18,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5526 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -2.64845	SlogP: 1.90512	Reactive groups: 0

Topological Properties
Globularity: 0.0523032	Sterimol/B1: 2.49685	Sterimol/B2: 3.11821	Sterimol/B3: 4.58149
Sterimol/B4: 7.08186	Sterimol/L: 19.1648

Surface and Volume Properties
Accessible surface: 602.949	Positive charged surface: 436.772	Negative charged surface: 166.177	Volume: 311.375
Hydrophobic surface: 522.073	Hydrophilic surface: 80.876

Pharmacophoric Properties
Hydrogen bond donors: 1	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.