MMsINC Database Search


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MMsINC code: MMs00228238

Type: Ionized
Formula: C₂₁H₂₀N₃O₄-

SMILES:

O=C1N(C(=O)CC1N1CCN(CC1)c1ccccc1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C21H21N3O4/c25-19-14-18(20(26)24(19)17-8-6-15(7-9-17)21(27)28)23-12-10-22(11-13-23)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,27,28)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.325 kcal/mol

Physical Properties
Molecular Weight: 378.408 g/mol	logS: -3.89738	SlogP: 0.5042	Reactive groups: 0

Topological Properties
Globularity: 0.0723859	Sterimol/B1: 3.15123	Sterimol/B2: 3.39787	Sterimol/B3: 3.94425
Sterimol/B4: 8.30882	Sterimol/L: 18.0822

Surface and Volume Properties
Accessible surface: 624.551	Positive charged surface: 356.589	Negative charged surface: 267.962	Volume: 354.375
Hydrophobic surface: 463.426	Hydrophilic surface: 161.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00228237
ASINEX-ZINC01056430