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MMsINC code: MMs03851083

Type: Ionized
Formula: C₂₀H₂₁N₂O₃-

SMILES:

O=C(N\N=C(\CCC(=O)[O-])/c1ccccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H22N2O3/c1-14(2)15-8-10-17(11-9-15)20(25)22-21-18(12-13-19(23)24)16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,22,25)(H,23,24)/p-1/b21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3893 kcal/mol

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -5.36144	SlogP: 2.4742	Reactive groups: 0

Topological Properties
Globularity: 0.0734864	Sterimol/B1: 3.11365	Sterimol/B2: 4.5575	Sterimol/B3: 4.92818
Sterimol/B4: 6.26732	Sterimol/L: 17.6381

Surface and Volume Properties
Accessible surface: 634.079	Positive charged surface: 362.072	Negative charged surface: 272.007	Volume: 339.25
Hydrophobic surface: 442.739	Hydrophilic surface: 191.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03851082
PUBCHEM-ZINC06754543