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MMsINC code: MMs00464557

Type: Ionized
Formula: C₁₆H₂₀N₃O₄-

SMILES:

O=C(N)C1CCN(CC1)C(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H21N3O4/c17-14(20)12-6-8-19(9-7-12)16(23)18-13(15(21)22)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H2,17,20)(H,18,23)(H,21,22)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8174 kcal/mol

Physical Properties
Molecular Weight: 318.353 g/mol	logS: -2.17142	SlogP: -0.74553	Reactive groups: 0

Topological Properties
Globularity: 0.102794	Sterimol/B1: 2.51038	Sterimol/B2: 3.31604	Sterimol/B3: 3.76898
Sterimol/B4: 8.45393	Sterimol/L: 15.2583

Surface and Volume Properties
Accessible surface: 551.941	Positive charged surface: 349.247	Negative charged surface: 202.694	Volume: 301
Hydrophobic surface: 345.699	Hydrophilic surface: 206.242

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

MMs00464556
AURORAFEINCHEMIE-ZINC04046046