MMsINC Database Search


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MMsINC code: MMs00337756

Type: Ionized
Formula: C₁₇H₂₃N₂O₄+

SMILES:

OC1=C(C(=O)C)C(N(CCC[NH2+]CCO)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/h2-4,6-7,15,18,20,22H,5,8-11H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3012 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -1.84384	SlogP: 0.0123	Reactive groups: 1

Topological Properties
Globularity: 0.139857	Sterimol/B1: 1.969	Sterimol/B2: 3.59268	Sterimol/B3: 6.3491
Sterimol/B4: 7.64322	Sterimol/L: 15.5056

Surface and Volume Properties
Accessible surface: 598.138	Positive charged surface: 411.366	Negative charged surface: 186.772	Volume: 316.125
Hydrophobic surface: 406.254	Hydrophilic surface: 191.884

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00337750
ASINEX-ZINC04453669