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MMsINC code: MMs00337760

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O=C1C(C(=O)C)C(N(CCCNCCO)C1=O)c1ccccc1

InChI:

InChI=1/C17H22N2O4/c1-12(21)14-15(13-6-3-2-4-7-13)19(17(23)16(14)22)10-5-8-18-9-11-20/h2-4,6-7,14-15,18,20H,5,8-11H2,1H3/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3921 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -1.76657	SlogP: 0.4117	Reactive groups: 0

Topological Properties
Globularity: 0.106849	Sterimol/B1: 3.41593	Sterimol/B2: 4.26018	Sterimol/B3: 4.73437
Sterimol/B4: 6.19008	Sterimol/L: 15.418

Surface and Volume Properties
Accessible surface: 555.12	Positive charged surface: 385.272	Negative charged surface: 169.848	Volume: 305.625
Hydrophobic surface: 382.584	Hydrophilic surface: 172.536

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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