MMsINC Database Search


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MMsINC code: MMs00290184

Type: Ionized
Formula: C₂₀H₂₂N₃O₄+

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CC[NH2+]CCO)C1=O)c1cccnc1

InChI:

InChI=1/C20H21N3O4/c24-12-10-21-9-11-23-17(15-7-4-8-22-13-15)16(19(26)20(23)27)18(25)14-5-2-1-3-6-14/h1-8,13,17,21,24,26H,9-12H2/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7153 kcal/mol

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -2.14447	SlogP: 0.3111	Reactive groups: 1

Topological Properties
Globularity: 0.129195	Sterimol/B1: 2.846	Sterimol/B2: 5.13127	Sterimol/B3: 5.89177
Sterimol/B4: 6.20572	Sterimol/L: 16.5624

Surface and Volume Properties
Accessible surface: 623.977	Positive charged surface: 431.053	Negative charged surface: 192.924	Volume: 349.75
Hydrophobic surface: 424.955	Hydrophilic surface: 199.022

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs00290180
ASINEX-ZINC03766503