MMsINC Database Search


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MMsINC code: MMs00411098

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

OC1=C(C(=O)C)C(N(CCN(C)C)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C17H22N2O3/c1-11-5-7-13(8-6-11)15-14(12(2)20)16(21)17(22)19(15)10-9-18(3)4/h5-8,15,21H,9-10H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9065 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -2.47387	SlogP: 1.93652	Reactive groups: 1

Topological Properties
Globularity: 0.165251	Sterimol/B1: 1.97818	Sterimol/B2: 3.00579	Sterimol/B3: 4.37836
Sterimol/B4: 10.048	Sterimol/L: 13.2226

Surface and Volume Properties
Accessible surface: 535.839	Positive charged surface: 382.267	Negative charged surface: 153.573	Volume: 302
Hydrophobic surface: 415.911	Hydrophilic surface: 119.928

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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